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/2026.5.6_25768-e76e5ace/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/2026.5.6_25768-e76e5ace/inputs/seq.fa: 1 curr_seq: _CGGGAGCCCCCAGCCCUCCUCACUGCCAGGCCAUCCUCACCGGGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGGGAGCCCCCAGCCCUCCUCACUGCCAGGCCAUCCUCACCGGGA 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/2026.5.6_25768-e76e5ace/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/2026.5.6_25768-e76e5ace/inputs/seq.fa: 1 curr_seq: _CGGGAGCCCCCAGCCCUCCUCACUGCCAGGCCAUCCUCACCGGGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGGGAGCCCCCAGCCCUCCUCACUGCCAGGCCAUCCUCACCGGGA 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/2026.5.6_25768-e76e5ace/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/2026.5.6_25768-e76e5ace/inputs/seq.fa: 1 curr_seq: _CGGGAGCCCCCAGCCCUCCUCACUGCCAGGCCAUCCUCACCGGGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGGGAGCCCCCAGCCCUCCUCACUGCCAGGCCAUCCUCACCGGGA 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/2026.5.6_25768-e76e5ace/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/2026.5.6_25768-e76e5ace/inputs/seq.fa: 1 curr_seq: _CGGGAGCCCCCAGCCCUCCUCACUGCCAGGCCAUCCUCACCGGGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGGGAGCCCCCAGCCCUCCUCACUGCCAGGCCAUCCUCACCGGGA 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/2026.5.6_25768-e76e5ace/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/2026.5.6_25768-e76e5ace/inputs/seq.fa: 1 curr_seq: _CGGGAGCCCCCAGCCCUCCUCACUGCCAGGCCAUCCUCACCGGGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGGGAGCCCCCAGCCCUCCUCACUGCCAGGCCAUCCUCACCGGGA 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/2026.5.6_25768-e76e5ace/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/2026.5.6_25768-e76e5ace/inputs/seq.fa: 1 curr_seq: _CGGGAGCCCCCAGCCCUCCUCACUGCCAGGCCAUCCUCACCGGGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGGGAGCCCCCAGCCCUCCUCACUGCCAGGCCAUCCUCACCGGGA 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/2026.5.6_25768-e76e5ace/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/2026.5.6_25768-e76e5ace/inputs/seq.fa: 1 curr_seq: _CGGGAGCCCCCAGCCCUCCUCACUGCCAGGCCAUCCUCACCGGGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGGGAGCCCCCAGCCCUCCUCACUGCCAGGCCAUCCUCACCGGGA 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/2026.5.6_25768-e76e5ace/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/2026.5.6_25768-e76e5ace/inputs/seq.fa: 1 curr_seq: _CGGGAGCCCCCAGCCCUCCUCACUGCCAGGCCAUCCUCACCGGGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGGGAGCCCCCAGCCCUCCUCACUGCCAGGCCAUCCUCACCGGGA 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/2026.5.6_25768-e76e5ace/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/2026.5.6_25768-e76e5ace/inputs/seq.fa: 1 curr_seq: _CGGGAGCCCCCAGCCCUCCUCACUGCCAGGCCAUCCUCACCGGGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGGGAGCCCCCAGCCCUCCUCACUGCCAGGCCAUCCUCACCGGGA 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/2026.5.6_25768-e76e5ace/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/2026.5.6_25768-e76e5ace/inputs/seq.fa: 1 curr_seq: _CGGGAGCCCCCAGCCCUCCUCACUGCCAGGCCAUCCUCACCGGGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGGGAGCCCCCAGCCCUCCUCACUGCCAGGCCAUCCUCACCGGGA 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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: -180.343137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.343137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.343137 (E_RNA) where: Base-Base interactions energy: -4.847 where: short stacking energy: -4.847 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -180.343137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.343137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.343137 (E_RNA) where: Base-Base interactions energy: -4.847 where: short stacking energy: -4.847 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -180.343137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.343137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.343137 (E_RNA) where: Base-Base interactions energy: -4.847 where: short stacking energy: -4.847 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -180.343137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.343137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.343137 (E_RNA) where: Base-Base interactions energy: -4.847 where: short stacking energy: -4.847 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -180.343137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.343137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.343137 (E_RNA) where: Base-Base interactions energy: -4.847 where: short stacking energy: -4.847 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -180.343137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.343137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.343137 (E_RNA) where: Base-Base interactions energy: -4.847 where: short stacking energy: -4.847 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -180.343137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.343137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.343137 (E_RNA) where: Base-Base interactions energy: -4.847 where: short stacking energy: -4.847 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -180.343137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.343137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.343137 (E_RNA) where: Base-Base interactions energy: -4.847 where: short stacking energy: -4.847 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -180.343137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.343137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.343137 (E_RNA) where: Base-Base interactions energy: -4.847 where: short stacking energy: -4.847 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -180.343137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.343137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.343137 (E_RNA) where: Base-Base interactions energy: -4.847 where: short stacking energy: -4.847 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -286.303382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.303382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.303382 (E_RNA) where: Base-Base interactions energy: -141.521 where: short stacking energy: -122.220 Base-Backbone interact. energy: -0.421 local terms energy: -144.361249 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -28.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -277.004195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.004195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.004195 (E_RNA) where: Base-Base interactions energy: -131.032 where: short stacking energy: -121.810 Base-Backbone interact. energy: -0.170 local terms energy: -145.802224 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -35.679 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -246.714778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.714778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.714778 (E_RNA) where: Base-Base interactions energy: -116.240 where: short stacking energy: -72.115 Base-Backbone interact. energy: -0.982 local terms energy: -129.493129 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -18.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -226.950952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.950952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.950952 (E_RNA) where: Base-Base interactions energy: -96.418 where: short stacking energy: -80.975 Base-Backbone interact. energy: -0.475 local terms energy: -130.058660 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -14.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -248.986315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.986315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.986315 (E_RNA) where: Base-Base interactions energy: -149.747 where: short stacking energy: -78.440 Base-Backbone interact. energy: -0.491 local terms energy: -98.748677 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -11.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -195.779488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.779488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.779488 (E_RNA) where: Base-Base interactions energy: -78.612 where: short stacking energy: -78.612 Base-Backbone interact. energy: -0.064 local terms energy: -117.103417 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -20.540 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -179.210492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.210492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.210492 (E_RNA) where: Base-Base interactions energy: -4.847 where: short stacking energy: -4.847 Base-Backbone interact. energy: -0.000 local terms energy: -174.362967 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -19.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -179.648245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.648245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.648245 (E_RNA) where: Base-Base interactions energy: -6.503 where: short stacking energy: -6.503 Base-Backbone interact. energy: -0.000 local terms energy: -173.145021 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -19.751 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: 2 Temperature: 1.300000 Total energy: -179.364754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.364754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.364754 (E_RNA) where: Base-Base interactions energy: -4.847 where: short stacking energy: -4.847 Base-Backbone interact. energy: -0.000 local terms energy: -174.517229 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -19.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -181.972367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.972367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.972367 (E_RNA) where: Base-Base interactions energy: -93.483 where: short stacking energy: -51.990 Base-Backbone interact. energy: 5.503 local terms energy: -93.993051 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: 0.949 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -304.947319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.947319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.947319 (E_RNA) where: Base-Base interactions energy: -149.026 where: short stacking energy: -122.232 Base-Backbone interact. energy: 0.497 local terms energy: -156.418801 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -34.587 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: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -287.662104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.662104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.662104 (E_RNA) where: Base-Base interactions energy: -142.567 where: short stacking energy: -124.391 Base-Backbone interact. energy: -0.120 local terms energy: -144.975124 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -259.835176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.835176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.835176 (E_RNA) where: Base-Base interactions energy: -138.818 where: short stacking energy: -90.829 Base-Backbone interact. energy: -0.338 local terms energy: -120.678816 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -16.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -298.211420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.211420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.211420 (E_RNA) where: Base-Base interactions energy: -180.163 where: short stacking energy: -95.549 Base-Backbone interact. energy: 0.064 local terms energy: -118.112680 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -14.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -263.942398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.942398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.942398 (E_RNA) where: Base-Base interactions energy: -153.506 where: short stacking energy: -76.688 Base-Backbone interact. energy: 1.422 local terms energy: -111.857918 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -7.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -203.573434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.573434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.573434 (E_RNA) where: Base-Base interactions energy: -106.846 where: short stacking energy: -62.421 Base-Backbone interact. energy: 0.018 local terms energy: -96.745165 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -6.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -217.016900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.016900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.016900 (E_RNA) where: Base-Base interactions energy: -115.605 where: short stacking energy: -75.902 Base-Backbone interact. energy: 0.762 local terms energy: -102.173814 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -5.359 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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -176.481869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.481869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.481869 (E_RNA) where: Base-Base interactions energy: -73.682 where: short stacking energy: -48.875 Base-Backbone interact. energy: -0.427 local terms energy: -102.373784 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -1.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -189.364835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.364835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.364835 (E_RNA) where: Base-Base interactions energy: -98.215 where: short stacking energy: -57.523 Base-Backbone interact. energy: -0.912 local terms energy: -90.237690 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -11.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -143.601800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.601800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.601800 (E_RNA) where: Base-Base interactions energy: -55.842 where: short stacking energy: -51.924 Base-Backbone interact. energy: -0.114 local terms energy: -87.646549 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: -1.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -310.971763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.971763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.971763 (E_RNA) where: Base-Base interactions energy: -167.921 where: short stacking energy: -125.542 Base-Backbone interact. energy: -0.099 local terms energy: -142.951130 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -314.989844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.989844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.989844 (E_RNA) where: Base-Base interactions energy: -172.918 where: short stacking energy: -105.837 Base-Backbone interact. energy: -0.610 local terms energy: -141.462144 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -28.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -329.659159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.659159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.659159 (E_RNA) where: Base-Base interactions energy: -206.364 where: short stacking energy: -114.319 Base-Backbone interact. energy: -0.584 local terms energy: -122.711169 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -15.547 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: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -259.354270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.354270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.354270 (E_RNA) where: Base-Base interactions energy: -140.595 where: short stacking energy: -87.195 Base-Backbone interact. energy: 0.814 local terms energy: -119.572598 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -17.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -333.517289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.517289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.517289 (E_RNA) where: Base-Base interactions energy: -217.482 where: short stacking energy: -111.372 Base-Backbone interact. energy: -1.033 local terms energy: -115.002100 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -11.559 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: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -201.615916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.615916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.615916 (E_RNA) where: Base-Base interactions energy: -90.095 where: short stacking energy: -66.798 Base-Backbone interact. energy: -0.397 local terms energy: -111.123529 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -12.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -197.314159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.314159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.314159 (E_RNA) where: Base-Base interactions energy: -71.104 where: short stacking energy: -70.571 Base-Backbone interact. energy: -0.434 local terms energy: -125.776270 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -13.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -191.252275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.252275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.252275 (E_RNA) where: Base-Base interactions energy: -103.699 where: short stacking energy: -74.623 Base-Backbone interact. energy: -0.288 local terms energy: -87.265165 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -0.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -251.679954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.679954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.679954 (E_RNA) where: Base-Base interactions energy: -141.308 where: short stacking energy: -72.119 Base-Backbone interact. energy: 0.860 local terms energy: -111.232204 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -13.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -154.358618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.358618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.358618 (E_RNA) where: Base-Base interactions energy: -56.676 where: short stacking energy: -53.897 Base-Backbone interact. energy: 1.350 local terms energy: -99.031935 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -7.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -320.882955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.882955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.882955 (E_RNA) where: Base-Base interactions energy: -183.909 where: short stacking energy: -115.547 Base-Backbone interact. energy: -0.992 local terms energy: -135.981168 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -29.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -367.841652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.841652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.841652 (E_RNA) where: Base-Base interactions energy: -230.534 where: short stacking energy: -123.955 Base-Backbone interact. energy: -0.712 local terms energy: -136.595672 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -23.619 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: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -306.757811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.757811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.757811 (E_RNA) where: Base-Base interactions energy: -173.579 where: short stacking energy: -110.336 Base-Backbone interact. energy: 1.286 local terms energy: -134.465454 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -25.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -313.821221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.821221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.821221 (E_RNA) where: Base-Base interactions energy: -195.244 where: short stacking energy: -97.711 Base-Backbone interact. energy: -0.493 local terms energy: -118.084462 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -232.574458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.574458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.574458 (E_RNA) where: Base-Base interactions energy: -116.146 where: short stacking energy: -70.575 Base-Backbone interact. energy: -0.648 local terms energy: -115.780888 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -10.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -282.254741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.254741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.254741 (E_RNA) where: Base-Base interactions energy: -172.157 where: short stacking energy: -84.652 Base-Backbone interact. energy: 0.031 local terms energy: -110.128279 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -14.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -220.431776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.431776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.431776 (E_RNA) where: Base-Base interactions energy: -117.141 where: short stacking energy: -55.193 Base-Backbone interact. energy: -0.721 local terms energy: -102.569660 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -1.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -236.860287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.860287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.860287 (E_RNA) where: Base-Base interactions energy: -130.042 where: short stacking energy: -65.096 Base-Backbone interact. energy: -0.499 local terms energy: -106.319720 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -12.310 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: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -148.884880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.884880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.884880 (E_RNA) where: Base-Base interactions energy: -54.675 where: short stacking energy: -53.102 Base-Backbone interact. energy: -1.316 local terms energy: -92.894293 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -7.286 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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -146.600932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.600932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.600932 (E_RNA) where: Base-Base interactions energy: -66.801 where: short stacking energy: -37.129 Base-Backbone interact. energy: -1.333 local terms energy: -78.466783 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: 0.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -395.778663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.778663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.778663 (E_RNA) where: Base-Base interactions energy: -257.841 where: short stacking energy: -137.226 Base-Backbone interact. energy: -0.195 local terms energy: -137.743393 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -323.021144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.021144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.021144 (E_RNA) where: Base-Base interactions energy: -186.595 where: short stacking energy: -119.066 Base-Backbone interact. energy: -0.425 local terms energy: -136.001266 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -28.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -362.439430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.439430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.439430 (E_RNA) where: Base-Base interactions energy: -240.964 where: short stacking energy: -110.605 Base-Backbone interact. energy: 0.621 local terms energy: -122.096207 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -23.085 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: 6 Temperature: 1.050000 Total energy: -320.528385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.528385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.528385 (E_RNA) where: Base-Base interactions energy: -187.304 where: short stacking energy: -105.193 Base-Backbone interact. energy: 0.658 local terms energy: -133.882734 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -26.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -309.262115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.262115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.262115 (E_RNA) where: Base-Base interactions energy: -182.441 where: short stacking energy: -102.357 Base-Backbone interact. energy: -0.132 local terms energy: -126.688756 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -24.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -204.115003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.115003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.115003 (E_RNA) where: Base-Base interactions energy: -95.825 where: short stacking energy: -67.715 Base-Backbone interact. energy: -0.542 local terms energy: -107.747495 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -4.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -237.500591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.500591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.500591 (E_RNA) where: Base-Base interactions energy: -138.437 where: short stacking energy: -63.440 Base-Backbone interact. energy: 2.063 local terms energy: -101.127223 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -2.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -237.465241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.465241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.465241 (E_RNA) where: Base-Base interactions energy: -132.455 where: short stacking energy: -69.780 Base-Backbone interact. energy: 3.431 local terms energy: -108.441105 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -6.308 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: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -160.903906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.903906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.903906 (E_RNA) where: Base-Base interactions energy: -84.079 where: short stacking energy: -61.954 Base-Backbone interact. energy: 0.375 local terms energy: -77.199248 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: 2.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -155.412975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.412975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.412975 (E_RNA) where: Base-Base interactions energy: -70.625 where: short stacking energy: -46.912 Base-Backbone interact. energy: 4.477 local terms energy: -89.265289 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -12.458 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -4.040 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: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -423.488907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.488907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.488907 (E_RNA) where: Base-Base interactions energy: -264.557 where: short stacking energy: -146.736 Base-Backbone interact. energy: -0.056 local terms energy: -158.875633 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -41.604 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: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -412.660983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.660983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.660983 (E_RNA) where: Base-Base interactions energy: -289.443 where: short stacking energy: -118.952 Base-Backbone interact. energy: 0.650 local terms energy: -123.867672 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -28.381 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: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -344.813825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.813825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.813825 (E_RNA) where: Base-Base interactions energy: -205.372 where: short stacking energy: -108.125 Base-Backbone interact. energy: 1.750 local terms energy: -141.191061 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -36.526 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -20.183 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: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -303.938063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.938063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.938063 (E_RNA) where: Base-Base interactions energy: -185.774 where: short stacking energy: -107.193 Base-Backbone interact. energy: -0.852 local terms energy: -117.312747 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -23.498 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: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -301.337782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.337782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.337782 (E_RNA) where: Base-Base interactions energy: -175.200 where: short stacking energy: -103.205 Base-Backbone interact. energy: -0.402 local terms energy: -125.736386 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -24.606 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: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -270.883177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.883177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.883177 (E_RNA) where: Base-Base interactions energy: -151.385 where: short stacking energy: -83.276 Base-Backbone interact. energy: -0.799 local terms energy: -118.698661 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -21.805 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: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -190.955107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.955107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.955107 (E_RNA) where: Base-Base interactions energy: -84.594 where: short stacking energy: -70.973 Base-Backbone interact. energy: -0.989 local terms energy: -105.372282 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -5.794 tors. eta vs tors. theta energy: -13.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -245.932811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.932811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.932811 (E_RNA) where: Base-Base interactions energy: -136.945 where: short stacking energy: -70.072 Base-Backbone interact. energy: 0.429 local terms energy: -109.417587 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -6.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -205.037084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.037084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.037084 (E_RNA) where: Base-Base interactions energy: -115.029 where: short stacking energy: -52.256 Base-Backbone interact. energy: 0.505 local terms energy: -90.512308 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -1.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -158.195046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.195046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.195046 (E_RNA) where: Base-Base interactions energy: -67.561 where: short stacking energy: -51.656 Base-Backbone interact. energy: 0.715 local terms energy: -91.348905 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -2.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -408.414395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.414395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.414395 (E_RNA) where: Base-Base interactions energy: -249.923 where: short stacking energy: -139.667 Base-Backbone interact. energy: -0.045 local terms energy: -158.446346 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -418.314565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.314565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.314565 (E_RNA) where: Base-Base interactions energy: -274.351 where: short stacking energy: -122.780 Base-Backbone interact. energy: -0.170 local terms energy: -143.793361 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -314.369828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.369828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.369828 (E_RNA) where: Base-Base interactions energy: -182.842 where: short stacking energy: -109.621 Base-Backbone interact. energy: -0.866 local terms energy: -130.661702 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -25.614 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: 8 Temperature: 1.050000 Total energy: -343.210048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.210048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.210048 (E_RNA) where: Base-Base interactions energy: -207.627 where: short stacking energy: -113.643 Base-Backbone interact. energy: -0.310 local terms energy: -135.272973 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -27.464 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: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -313.268801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.268801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.268801 (E_RNA) where: Base-Base interactions energy: -183.871 where: short stacking energy: -106.791 Base-Backbone interact. energy: -0.242 local terms energy: -129.155249 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -297.930555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.930555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.930555 (E_RNA) where: Base-Base interactions energy: -173.752 where: short stacking energy: -85.679 Base-Backbone interact. energy: -0.753 local terms energy: -123.425927 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -19.022 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: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -265.829425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.829425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.829425 (E_RNA) where: Base-Base interactions energy: -167.121 where: short stacking energy: -84.579 Base-Backbone interact. energy: 0.142 local terms energy: -98.850988 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -7.165 tors. eta vs tors. theta energy: -14.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -170.510376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.510376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.510376 (E_RNA) where: Base-Base interactions energy: -89.280 where: short stacking energy: -59.520 Base-Backbone interact. energy: 1.708 local terms energy: -82.938701 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -1.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -217.939043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.939043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.939043 (E_RNA) where: Base-Base interactions energy: -120.034 where: short stacking energy: -62.542 Base-Backbone interact. energy: -0.700 local terms energy: -97.205240 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -3.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -150.324986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.324986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.324986 (E_RNA) where: Base-Base interactions energy: -71.567 where: short stacking energy: -44.572 Base-Backbone interact. energy: -0.190 local terms energy: -78.568496 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: 0.168 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: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -427.060271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.060271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.060271 (E_RNA) where: Base-Base interactions energy: -270.126 where: short stacking energy: -143.983 Base-Backbone interact. energy: 0.564 local terms energy: -157.497519 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -432.596527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.596527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.596527 (E_RNA) where: Base-Base interactions energy: -282.004 where: short stacking energy: -138.208 Base-Backbone interact. energy: 0.788 local terms energy: -151.380964 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -333.439351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.439351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.439351 (E_RNA) where: Base-Base interactions energy: -197.165 where: short stacking energy: -118.321 Base-Backbone interact. energy: -0.292 local terms energy: -135.982237 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -25.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -329.512683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.512683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.512683 (E_RNA) where: Base-Base interactions energy: -194.634 where: short stacking energy: -124.236 Base-Backbone interact. energy: -0.340 local terms energy: -134.538749 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -29.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -333.933519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.933519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.933519 (E_RNA) where: Base-Base interactions energy: -212.486 where: short stacking energy: -96.851 Base-Backbone interact. energy: -0.799 local terms energy: -120.648258 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -19.607 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: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -290.218764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.218764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.218764 (E_RNA) where: Base-Base interactions energy: -187.499 where: short stacking energy: -78.636 Base-Backbone interact. energy: -1.083 local terms energy: -101.636796 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -5.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -286.158174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.158174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.158174 (E_RNA) where: Base-Base interactions energy: -167.532 where: short stacking energy: -93.941 Base-Backbone interact. energy: -0.524 local terms energy: -118.101585 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -23.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -267.181020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.181020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.181020 (E_RNA) where: Base-Base interactions energy: -157.549 where: short stacking energy: -77.029 Base-Backbone interact. energy: -0.317 local terms energy: -109.315295 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -9.595 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: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -161.302946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.302946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.302946 (E_RNA) where: Base-Base interactions energy: -66.778 where: short stacking energy: -48.163 Base-Backbone interact. energy: -0.303 local terms energy: -94.221426 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -1.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -170.992168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.992168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.992168 (E_RNA) where: Base-Base interactions energy: -77.582 where: short stacking energy: -53.656 Base-Backbone interact. energy: -0.710 local terms energy: -92.700558 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -2.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -425.110854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.110854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.110854 (E_RNA) where: Base-Base interactions energy: -272.352 where: short stacking energy: -135.310 Base-Backbone interact. energy: -0.306 local terms energy: -152.452606 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -423.214281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.214281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.214281 (E_RNA) where: Base-Base interactions energy: -279.307 where: short stacking energy: -133.090 Base-Backbone interact. energy: -1.207 local terms energy: -142.699674 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -32.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -346.766186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.766186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.766186 (E_RNA) where: Base-Base interactions energy: -213.553 where: short stacking energy: -122.187 Base-Backbone interact. energy: -0.791 local terms energy: -132.422314 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -29.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -366.694714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.694714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.694714 (E_RNA) where: Base-Base interactions energy: -239.244 where: short stacking energy: -119.224 Base-Backbone interact. energy: 0.462 local terms energy: -127.912915 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -25.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -341.816182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.816182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.816182 (E_RNA) where: Base-Base interactions energy: -215.846 where: short stacking energy: -103.832 Base-Backbone interact. energy: 0.216 local terms energy: -126.186514 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -24.026 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: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -323.411840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.411840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.411840 (E_RNA) where: Base-Base interactions energy: -215.627 where: short stacking energy: -107.554 Base-Backbone interact. energy: -0.922 local terms energy: -106.862101 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -18.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -278.279635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.279635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.279635 (E_RNA) where: Base-Base interactions energy: -173.508 where: short stacking energy: -73.337 Base-Backbone interact. energy: -0.162 local terms energy: -104.609253 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -6.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -258.729393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.729393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.729393 (E_RNA) where: Base-Base interactions energy: -165.415 where: short stacking energy: -81.416 Base-Backbone interact. energy: 2.240 local terms energy: -95.554634 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -10.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -155.350525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.350525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.350525 (E_RNA) where: Base-Base interactions energy: -61.392 where: short stacking energy: -53.509 Base-Backbone interact. energy: 0.253 local terms energy: -94.212176 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -3.359 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: 10, replica: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -151.969181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.969181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.969181 (E_RNA) where: Base-Base interactions energy: -64.341 where: short stacking energy: -53.764 Base-Backbone interact. energy: -0.647 local terms energy: -86.981662 where: bonds (distance) C4'-P energy: -10.035 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -8.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -439.146221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.146221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.146221 (E_RNA) where: Base-Base interactions energy: -288.229 where: short stacking energy: -160.576 Base-Backbone interact. energy: -0.067 local terms energy: -150.850541 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -41.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -400.497464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.497464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.497464 (E_RNA) where: Base-Base interactions energy: -269.636 where: short stacking energy: -124.648 Base-Backbone interact. energy: -0.607 local terms energy: -130.254839 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -28.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -387.061472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.061472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.061472 (E_RNA) where: Base-Base interactions energy: -233.321 where: short stacking energy: -121.755 Base-Backbone interact. energy: 1.111 local terms energy: -154.851847 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -377.122986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.122986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.122986 (E_RNA) where: Base-Base interactions energy: -250.874 where: short stacking energy: -120.784 Base-Backbone interact. energy: -0.077 local terms energy: -126.171774 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -27.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -357.318132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.318132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.318132 (E_RNA) where: Base-Base interactions energy: -238.163 where: short stacking energy: -124.668 Base-Backbone interact. energy: 0.457 local terms energy: -119.611817 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -25.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -329.405173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.405173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.405173 (E_RNA) where: Base-Base interactions energy: -204.120 where: short stacking energy: -100.035 Base-Backbone interact. energy: -0.512 local terms energy: -124.773157 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -25.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -294.809535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.809535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.809535 (E_RNA) where: Base-Base interactions energy: -197.179 where: short stacking energy: -93.675 Base-Backbone interact. energy: -0.412 local terms energy: -97.219070 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -14.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -290.747977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.747977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.747977 (E_RNA) where: Base-Base interactions energy: -187.561 where: short stacking energy: -86.388 Base-Backbone interact. energy: -0.423 local terms energy: -102.763920 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -13.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -156.117436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.117436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.117436 (E_RNA) where: Base-Base interactions energy: -62.295 where: short stacking energy: -58.913 Base-Backbone interact. energy: -1.634 local terms energy: -92.188642 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -7.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -149.143745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.143745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.143745 (E_RNA) where: Base-Base interactions energy: -53.742 where: short stacking energy: -31.082 Base-Backbone interact. energy: 0.643 local terms energy: -96.044232 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -3.792 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: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -407.464818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.464818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.464818 (E_RNA) where: Base-Base interactions energy: -267.426 where: short stacking energy: -119.162 Base-Backbone interact. energy: -0.692 local terms energy: -139.346948 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -14.943 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: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -415.264584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.264584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.264584 (E_RNA) where: Base-Base interactions energy: -267.452 where: short stacking energy: -139.911 Base-Backbone interact. energy: -0.089 local terms energy: -147.724360 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -419.954387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.954387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.954387 (E_RNA) where: Base-Base interactions energy: -267.496 where: short stacking energy: -127.138 Base-Backbone interact. energy: -0.697 local terms energy: -151.761882 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -368.135983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.135983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.135983 (E_RNA) where: Base-Base interactions energy: -225.073 where: short stacking energy: -112.568 Base-Backbone interact. energy: -1.780 local terms energy: -141.282048 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -368.197321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.197321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.197321 (E_RNA) where: Base-Base interactions energy: -238.790 where: short stacking energy: -107.559 Base-Backbone interact. energy: 1.244 local terms energy: -130.651216 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -15.808 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: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -321.369073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.369073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.369073 (E_RNA) where: Base-Base interactions energy: -202.427 where: short stacking energy: -76.865 Base-Backbone interact. energy: -1.913 local terms energy: -117.030034 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -12.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -322.856393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.856393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.856393 (E_RNA) where: Base-Base interactions energy: -210.351 where: short stacking energy: -96.766 Base-Backbone interact. energy: -0.774 local terms energy: -111.731819 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -18.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -289.068339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.068339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.068339 (E_RNA) where: Base-Base interactions energy: -183.696 where: short stacking energy: -87.580 Base-Backbone interact. energy: 0.178 local terms energy: -105.549637 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -12.429 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: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -141.209693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.209693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.209693 (E_RNA) where: Base-Base interactions energy: -44.933 where: short stacking energy: -44.933 Base-Backbone interact. energy: -0.547 local terms energy: -95.730080 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -0.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -140.367488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.367488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.367488 (E_RNA) where: Base-Base interactions energy: -53.581 where: short stacking energy: -47.736 Base-Backbone interact. energy: -0.315 local terms energy: -86.471408 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -0.402 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: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -421.870714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.870714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.870714 (E_RNA) where: Base-Base interactions energy: -278.211 where: short stacking energy: -140.572 Base-Backbone interact. energy: -0.344 local terms energy: -143.315866 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -31.095 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: 13 Temperature: 0.950000 Total energy: -437.202402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.202402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.202402 (E_RNA) where: Base-Base interactions energy: -283.686 where: short stacking energy: -147.267 Base-Backbone interact. energy: -0.184 local terms energy: -153.332392 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -27.090 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: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -408.234661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.234661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.234661 (E_RNA) where: Base-Base interactions energy: -265.016 where: short stacking energy: -140.272 Base-Backbone interact. energy: -1.062 local terms energy: -142.157074 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -14.024 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: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -392.159667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.159667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.159667 (E_RNA) where: Base-Base interactions energy: -262.550 where: short stacking energy: -136.139 Base-Backbone interact. energy: 2.962 local terms energy: -132.571543 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -33.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -359.314812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.314812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.314812 (E_RNA) where: Base-Base interactions energy: -241.266 where: short stacking energy: -105.477 Base-Backbone interact. energy: -0.671 local terms energy: -117.377606 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -19.253 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: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -341.125081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.125081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.125081 (E_RNA) where: Base-Base interactions energy: -224.078 where: short stacking energy: -82.161 Base-Backbone interact. energy: -0.910 local terms energy: -116.137449 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -18.606 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: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -303.394168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.394168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.394168 (E_RNA) where: Base-Base interactions energy: -190.693 where: short stacking energy: -96.419 Base-Backbone interact. energy: -0.421 local terms energy: -112.280041 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -20.839 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: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -303.450364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.450364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.450364 (E_RNA) where: Base-Base interactions energy: -191.695 where: short stacking energy: -86.026 Base-Backbone interact. energy: 0.513 local terms energy: -112.268347 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -25.202 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: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -156.298328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.298328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.298328 (E_RNA) where: Base-Base interactions energy: -58.285 where: short stacking energy: -42.731 Base-Backbone interact. energy: 1.152 local terms energy: -99.165544 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: 0.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -150.954361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.954361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.954361 (E_RNA) where: Base-Base interactions energy: -43.858 where: short stacking energy: -44.311 Base-Backbone interact. energy: -0.528 local terms energy: -106.567795 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -5.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -438.770176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.770176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.770176 (E_RNA) where: Base-Base interactions energy: -279.115 where: short stacking energy: -132.890 Base-Backbone interact. energy: -0.664 local terms energy: -158.990872 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -417.366998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.366998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.366998 (E_RNA) where: Base-Base interactions energy: -280.464 where: short stacking energy: -120.247 Base-Backbone interact. energy: -0.848 local terms energy: -136.055312 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -30.566 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: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -398.169272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.169272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.169272 (E_RNA) where: Base-Base interactions energy: -247.469 where: short stacking energy: -135.673 Base-Backbone interact. energy: -1.157 local terms energy: -149.543005 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -31.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -383.577201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.577201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.577201 (E_RNA) where: Base-Base interactions energy: -241.334 where: short stacking energy: -132.740 Base-Backbone interact. energy: 0.292 local terms energy: -142.535130 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -378.077408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.077408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.077408 (E_RNA) where: Base-Base interactions energy: -257.235 where: short stacking energy: -118.144 Base-Backbone interact. energy: -0.501 local terms energy: -120.341316 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -19.182 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: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -346.737741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.737741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.737741 (E_RNA) where: Base-Base interactions energy: -226.369 where: short stacking energy: -100.726 Base-Backbone interact. energy: -0.335 local terms energy: -120.033545 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -16.505 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: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -315.705526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.705526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.705526 (E_RNA) where: Base-Base interactions energy: -193.650 where: short stacking energy: -84.514 Base-Backbone interact. energy: -1.152 local terms energy: -120.903307 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -14.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -280.904854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.904854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.904854 (E_RNA) where: Base-Base interactions energy: -164.312 where: short stacking energy: -78.679 Base-Backbone interact. energy: 0.408 local terms energy: -117.000340 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -11.077 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: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -173.418276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.418276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.418276 (E_RNA) where: Base-Base interactions energy: -75.644 where: short stacking energy: -68.625 Base-Backbone interact. energy: -0.157 local terms energy: -97.617239 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -10.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -140.162992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.162992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.162992 (E_RNA) where: Base-Base interactions energy: -48.979 where: short stacking energy: -48.979 Base-Backbone interact. energy: -0.559 local terms energy: -90.625082 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -0.664 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: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -452.616238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.616238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.616238 (E_RNA) where: Base-Base interactions energy: -297.833 where: short stacking energy: -150.555 Base-Backbone interact. energy: -0.280 local terms energy: -154.502935 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -39.410 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: 15 Temperature: 0.950000 Total energy: -428.509153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.509153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.509153 (E_RNA) where: Base-Base interactions energy: -291.450 where: short stacking energy: -124.938 Base-Backbone interact. energy: -0.689 local terms energy: -136.369968 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -34.990 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: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -402.982834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.982834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.982834 (E_RNA) where: Base-Base interactions energy: -266.354 where: short stacking energy: -131.384 Base-Backbone interact. energy: 0.137 local terms energy: -136.765501 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -31.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -405.033729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.033729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.033729 (E_RNA) where: Base-Base interactions energy: -263.967 where: short stacking energy: -110.099 Base-Backbone interact. energy: -0.194 local terms energy: -140.872348 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -363.828326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.828326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.828326 (E_RNA) where: Base-Base interactions energy: -229.113 where: short stacking energy: -110.668 Base-Backbone interact. energy: -0.262 local terms energy: -134.452653 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -16.215 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: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -386.307600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.307600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.307600 (E_RNA) where: Base-Base interactions energy: -244.374 where: short stacking energy: -120.395 Base-Backbone interact. energy: -0.060 local terms energy: -141.873332 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -327.347521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.347521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.347521 (E_RNA) where: Base-Base interactions energy: -207.376 where: short stacking energy: -101.470 Base-Backbone interact. energy: -0.348 local terms energy: -119.623460 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -19.523 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: 15 Temperature: 1.250000 Total energy: -291.543825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.543825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.543825 (E_RNA) where: Base-Base interactions energy: -182.483 where: short stacking energy: -105.089 Base-Backbone interact. energy: -0.918 local terms energy: -108.143676 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -27.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -157.898524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.898524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.898524 (E_RNA) where: Base-Base interactions energy: -82.966 where: short stacking energy: -73.665 Base-Backbone interact. energy: -0.223 local terms energy: -74.709267 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -5.694 tors. eta vs tors. theta energy: -1.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -170.107677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.107677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.107677 (E_RNA) where: Base-Base interactions energy: -85.304 where: short stacking energy: -68.045 Base-Backbone interact. energy: -0.438 local terms energy: -84.366040 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -12.016 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: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -458.635889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.635889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.635889 (E_RNA) where: Base-Base interactions energy: -300.047 where: short stacking energy: -146.199 Base-Backbone interact. energy: -0.384 local terms energy: -158.204378 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -41.882 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: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -430.639630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.639630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.639630 (E_RNA) where: Base-Base interactions energy: -293.662 where: short stacking energy: -114.136 Base-Backbone interact. energy: 1.356 local terms energy: -138.334125 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -29.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -438.541661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.541661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.541661 (E_RNA) where: Base-Base interactions energy: -283.256 where: short stacking energy: -131.907 Base-Backbone interact. energy: -2.362 local terms energy: -152.923659 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -36.527 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -391.587860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.587860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.587860 (E_RNA) where: Base-Base interactions energy: -257.209 where: short stacking energy: -127.734 Base-Backbone interact. energy: -0.581 local terms energy: -133.798264 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -31.080 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: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -376.692500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.692500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.692500 (E_RNA) where: Base-Base interactions energy: -252.786 where: short stacking energy: -118.934 Base-Backbone interact. energy: -0.288 local terms energy: -123.617867 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -28.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -368.227499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.227499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.227499 (E_RNA) where: Base-Base interactions energy: -239.825 where: short stacking energy: -120.570 Base-Backbone interact. energy: -0.026 local terms energy: -128.375901 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -29.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -303.587629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.587629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.587629 (E_RNA) where: Base-Base interactions energy: -195.801 where: short stacking energy: -91.972 Base-Backbone interact. energy: -0.194 local terms energy: -107.592664 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -12.996 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: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -265.395589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.395589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.395589 (E_RNA) where: Base-Base interactions energy: -154.674 where: short stacking energy: -88.137 Base-Backbone interact. energy: 1.084 local terms energy: -111.805317 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -14.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -155.804012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.804012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.804012 (E_RNA) where: Base-Base interactions energy: -61.599 where: short stacking energy: -61.999 Base-Backbone interact. energy: -0.579 local terms energy: -93.626467 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -9.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -151.170261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.170261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.170261 (E_RNA) where: Base-Base interactions energy: -66.442 where: short stacking energy: -50.492 Base-Backbone interact. energy: -0.110 local terms energy: -84.617694 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -3.009 tors. eta vs tors. theta energy: -10.999 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: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -455.462045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.462045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.462045 (E_RNA) where: Base-Base interactions energy: -297.728 where: short stacking energy: -160.391 Base-Backbone interact. energy: -0.156 local terms energy: -157.578408 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -20.413 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: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -429.215598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.215598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.215598 (E_RNA) where: Base-Base interactions energy: -290.757 where: short stacking energy: -121.961 Base-Backbone interact. energy: 0.527 local terms energy: -138.985379 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -29.397 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: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -427.515366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.515366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.515366 (E_RNA) where: Base-Base interactions energy: -298.485 where: short stacking energy: -128.502 Base-Backbone interact. energy: -0.014 local terms energy: -129.016212 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -28.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -382.743406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.743406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.743406 (E_RNA) where: Base-Base interactions energy: -248.871 where: short stacking energy: -126.859 Base-Backbone interact. energy: 0.928 local terms energy: -134.801242 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -27.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -361.075722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.075722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.075722 (E_RNA) where: Base-Base interactions energy: -237.773 where: short stacking energy: -122.838 Base-Backbone interact. energy: -0.187 local terms energy: -123.116482 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -29.091 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: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -357.321144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.321144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.321144 (E_RNA) where: Base-Base interactions energy: -232.403 where: short stacking energy: -105.991 Base-Backbone interact. energy: -1.012 local terms energy: -123.906317 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -21.904 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: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -316.292731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.292731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.292731 (E_RNA) where: Base-Base interactions energy: -212.982 where: short stacking energy: -108.267 Base-Backbone interact. energy: -0.251 local terms energy: -103.059558 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -20.995 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: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -269.022129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.022129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.022129 (E_RNA) where: Base-Base interactions energy: -151.992 where: short stacking energy: -78.189 Base-Backbone interact. energy: -0.169 local terms energy: -116.861870 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -157.460297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.460297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.460297 (E_RNA) where: Base-Base interactions energy: -53.442 where: short stacking energy: -36.792 Base-Backbone interact. energy: 0.870 local terms energy: -104.887527 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -2.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -188.507442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.507442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.507442 (E_RNA) where: Base-Base interactions energy: -86.923 where: short stacking energy: -64.588 Base-Backbone interact. energy: -0.447 local terms energy: -101.138245 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -3.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -455.351300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.351300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.351300 (E_RNA) where: Base-Base interactions energy: -304.137 where: short stacking energy: -149.129 Base-Backbone interact. energy: -0.320 local terms energy: -150.894549 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -441.205170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.205170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.205170 (E_RNA) where: Base-Base interactions energy: -287.494 where: short stacking energy: -127.432 Base-Backbone interact. energy: -0.995 local terms energy: -152.716174 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -33.696 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: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -438.808129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.808129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.808129 (E_RNA) where: Base-Base interactions energy: -304.258 where: short stacking energy: -119.190 Base-Backbone interact. energy: -0.658 local terms energy: -133.892841 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -30.306 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: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -407.360394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.360394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.360394 (E_RNA) where: Base-Base interactions energy: -268.884 where: short stacking energy: -141.626 Base-Backbone interact. energy: 2.004 local terms energy: -140.480040 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -39.689 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: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -375.404641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.404641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.404641 (E_RNA) where: Base-Base interactions energy: -242.195 where: short stacking energy: -112.162 Base-Backbone interact. energy: -0.268 local terms energy: -132.940917 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -24.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -339.318819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.318819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.318819 (E_RNA) where: Base-Base interactions energy: -222.701 where: short stacking energy: -94.143 Base-Backbone interact. energy: -0.676 local terms energy: -115.941434 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -24.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -310.170228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.170228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.170228 (E_RNA) where: Base-Base interactions energy: -184.540 where: short stacking energy: -110.426 Base-Backbone interact. energy: -0.114 local terms energy: -125.516251 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -22.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -296.865211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.865211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.865211 (E_RNA) where: Base-Base interactions energy: -195.237 where: short stacking energy: -83.770 Base-Backbone interact. energy: 0.320 local terms energy: -101.948675 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -13.844 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: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -183.932205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.932205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.932205 (E_RNA) where: Base-Base interactions energy: -93.005 where: short stacking energy: -44.888 Base-Backbone interact. energy: -0.216 local terms energy: -90.711096 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -2.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -153.999545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.999545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.999545 (E_RNA) where: Base-Base interactions energy: -52.747 where: short stacking energy: -49.554 Base-Backbone interact. energy: 0.139 local terms energy: -101.391641 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -13.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -468.795616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.795616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.795616 (E_RNA) where: Base-Base interactions energy: -314.900 where: short stacking energy: -154.487 Base-Backbone interact. energy: -0.165 local terms energy: -153.730372 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -430.924966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.924966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.924966 (E_RNA) where: Base-Base interactions energy: -293.276 where: short stacking energy: -132.249 Base-Backbone interact. energy: -0.972 local terms energy: -136.676521 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -31.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -441.373837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.373837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.373837 (E_RNA) where: Base-Base interactions energy: -300.289 where: short stacking energy: -128.286 Base-Backbone interact. energy: -0.305 local terms energy: -140.780173 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -27.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -405.269533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.269533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.269533 (E_RNA) where: Base-Base interactions energy: -268.600 where: short stacking energy: -132.877 Base-Backbone interact. energy: -0.101 local terms energy: -136.569064 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -30.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -367.900081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.900081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.900081 (E_RNA) where: Base-Base interactions energy: -243.441 where: short stacking energy: -115.114 Base-Backbone interact. energy: 0.532 local terms energy: -124.991464 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -27.026 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: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -349.360612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.360612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.360612 (E_RNA) where: Base-Base interactions energy: -228.060 where: short stacking energy: -105.607 Base-Backbone interact. energy: -0.708 local terms energy: -120.593145 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -21.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -292.185706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.185706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.185706 (E_RNA) where: Base-Base interactions energy: -183.603 where: short stacking energy: -104.747 Base-Backbone interact. energy: -1.005 local terms energy: -107.577137 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -21.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -285.928108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.928108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.928108 (E_RNA) where: Base-Base interactions energy: -178.714 where: short stacking energy: -83.873 Base-Backbone interact. energy: 0.270 local terms energy: -107.484387 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -18.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -210.029428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.029428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.029428 (E_RNA) where: Base-Base interactions energy: -105.621 where: short stacking energy: -67.266 Base-Backbone interact. energy: -0.123 local terms energy: -104.285623 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -10.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -141.387930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.387930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.387930 (E_RNA) where: Base-Base interactions energy: -51.308 where: short stacking energy: -47.884 Base-Backbone interact. energy: 0.860 local terms energy: -90.938962 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -0.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -464.381414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.381414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.381414 (E_RNA) where: Base-Base interactions energy: -307.488 where: short stacking energy: -155.711 Base-Backbone interact. energy: 0.788 local terms energy: -157.681461 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -41.285 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: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -450.834122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.834122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.834122 (E_RNA) where: Base-Base interactions energy: -306.714 where: short stacking energy: -147.951 Base-Backbone interact. energy: -0.863 local terms energy: -143.256371 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -445.430478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.430478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.430478 (E_RNA) where: Base-Base interactions energy: -313.233 where: short stacking energy: -137.094 Base-Backbone interact. energy: -1.152 local terms energy: -131.045641 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -32.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -398.802208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.802208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.802208 (E_RNA) where: Base-Base interactions energy: -258.221 where: short stacking energy: -126.745 Base-Backbone interact. energy: 0.083 local terms energy: -140.663399 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -379.300603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.300603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.300603 (E_RNA) where: Base-Base interactions energy: -245.057 where: short stacking energy: -119.248 Base-Backbone interact. energy: -0.116 local terms energy: -134.127829 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -355.112336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.112336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.112336 (E_RNA) where: Base-Base interactions energy: -223.309 where: short stacking energy: -119.140 Base-Backbone interact. energy: -0.333 local terms energy: -131.469774 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -25.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -299.706626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.706626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.706626 (E_RNA) where: Base-Base interactions energy: -180.774 where: short stacking energy: -81.061 Base-Backbone interact. energy: -0.140 local terms energy: -118.792780 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -19.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -199.988439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.988439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.988439 (E_RNA) where: Base-Base interactions energy: -88.781 where: short stacking energy: -41.081 Base-Backbone interact. energy: -0.638 local terms energy: -110.569272 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: 9.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -199.091743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.091743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.091743 (E_RNA) where: Base-Base interactions energy: -107.977 where: short stacking energy: -72.465 Base-Backbone interact. energy: -0.557 local terms energy: -90.557604 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -6.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -151.325919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.325919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.325919 (E_RNA) where: Base-Base interactions energy: -62.539 where: short stacking energy: -61.951 Base-Backbone interact. energy: 0.305 local terms energy: -89.091412 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: 1.740 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: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -448.518716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.518716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.518716 (E_RNA) where: Base-Base interactions energy: -294.147 where: short stacking energy: -145.506 Base-Backbone interact. energy: -0.749 local terms energy: -153.622605 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -43.924 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: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -465.264008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.264008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.264008 (E_RNA) where: Base-Base interactions energy: -307.566 where: short stacking energy: -140.738 Base-Backbone interact. energy: -0.756 local terms energy: -156.942117 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -434.375852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.375852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.375852 (E_RNA) where: Base-Base interactions energy: -301.847 where: short stacking energy: -121.812 Base-Backbone interact. energy: -0.788 local terms energy: -131.740380 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -410.672539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.672539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.672539 (E_RNA) where: Base-Base interactions energy: -282.061 where: short stacking energy: -113.691 Base-Backbone interact. energy: -0.325 local terms energy: -128.287235 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -30.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -387.173730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.173730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.173730 (E_RNA) where: Base-Base interactions energy: -265.364 where: short stacking energy: -128.002 Base-Backbone interact. energy: -1.703 local terms energy: -120.106817 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -24.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -351.064188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.064188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.064188 (E_RNA) where: Base-Base interactions energy: -219.643 where: short stacking energy: -104.850 Base-Backbone interact. energy: -0.977 local terms energy: -130.444221 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -21.752 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: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -355.503658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.503658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.503658 (E_RNA) where: Base-Base interactions energy: -238.317 where: short stacking energy: -114.695 Base-Backbone interact. energy: -0.063 local terms energy: -117.123796 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -28.893 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: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -219.513656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.513656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.513656 (E_RNA) where: Base-Base interactions energy: -125.274 where: short stacking energy: -75.124 Base-Backbone interact. energy: 2.871 local terms energy: -97.110692 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -6.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -197.545312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.545312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.545312 (E_RNA) where: Base-Base interactions energy: -108.744 where: short stacking energy: -61.120 Base-Backbone interact. energy: -0.475 local terms energy: -88.325954 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -2.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -148.984810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.984810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.984810 (E_RNA) where: Base-Base interactions energy: -58.835 where: short stacking energy: -50.377 Base-Backbone interact. energy: 2.153 local terms energy: -92.302872 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -6.678 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: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -462.978761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.978761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.978761 (E_RNA) where: Base-Base interactions energy: -304.246 where: short stacking energy: -160.196 Base-Backbone interact. energy: -0.023 local terms energy: -158.710362 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -42.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -458.878602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.878602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.878602 (E_RNA) where: Base-Base interactions energy: -310.247 where: short stacking energy: -145.652 Base-Backbone interact. energy: -0.324 local terms energy: -148.307525 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -34.717 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: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -423.007932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.007932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.007932 (E_RNA) where: Base-Base interactions energy: -282.227 where: short stacking energy: -127.970 Base-Backbone interact. energy: -0.514 local terms energy: -140.266711 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -28.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -433.202371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.202371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.202371 (E_RNA) where: Base-Base interactions energy: -316.563 where: short stacking energy: -134.265 Base-Backbone interact. energy: -1.339 local terms energy: -115.300484 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -28.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -408.110636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.110636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.110636 (E_RNA) where: Base-Base interactions energy: -285.764 where: short stacking energy: -123.315 Base-Backbone interact. energy: 1.718 local terms energy: -124.064823 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -329.055800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.055800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.055800 (E_RNA) where: Base-Base interactions energy: -205.642 where: short stacking energy: -105.043 Base-Backbone interact. energy: -0.115 local terms energy: -123.298876 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -25.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -339.089397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.089397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.089397 (E_RNA) where: Base-Base interactions energy: -223.854 where: short stacking energy: -106.302 Base-Backbone interact. energy: -0.148 local terms energy: -115.087621 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -27.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -235.318671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.318671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.318671 (E_RNA) where: Base-Base interactions energy: -114.145 where: short stacking energy: -74.617 Base-Backbone interact. energy: -0.404 local terms energy: -120.770034 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -15.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -214.421706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.421706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.421706 (E_RNA) where: Base-Base interactions energy: -107.253 where: short stacking energy: -69.518 Base-Backbone interact. energy: -0.461 local terms energy: -106.708113 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -7.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -146.183882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.183882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.183882 (E_RNA) where: Base-Base interactions energy: -53.910 where: short stacking energy: -52.536 Base-Backbone interact. energy: 1.897 local terms energy: -94.170363 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -2.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -469.633787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.633787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.633787 (E_RNA) where: Base-Base interactions energy: -309.186 where: short stacking energy: -165.343 Base-Backbone interact. energy: 0.456 local terms energy: -160.903801 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -24.040 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: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -446.831402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.831402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.831402 (E_RNA) where: Base-Base interactions energy: -299.750 where: short stacking energy: -128.284 Base-Backbone interact. energy: -0.264 local terms energy: -146.817074 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -444.490515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.490515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.490515 (E_RNA) where: Base-Base interactions energy: -293.580 where: short stacking energy: -133.069 Base-Backbone interact. energy: -0.765 local terms energy: -150.144665 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -35.266 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: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -441.528047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.528047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.528047 (E_RNA) where: Base-Base interactions energy: -315.802 where: short stacking energy: -125.308 Base-Backbone interact. energy: 0.759 local terms energy: -126.484158 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -23.178 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: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -378.478862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.478862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.478862 (E_RNA) where: Base-Base interactions energy: -258.569 where: short stacking energy: -128.244 Base-Backbone interact. energy: -0.402 local terms energy: -119.508216 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -30.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -324.594372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.594372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.594372 (E_RNA) where: Base-Base interactions energy: -200.852 where: short stacking energy: -95.321 Base-Backbone interact. energy: -0.573 local terms energy: -123.169325 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -16.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -295.559685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.559685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.559685 (E_RNA) where: Base-Base interactions energy: -191.411 where: short stacking energy: -99.283 Base-Backbone interact. energy: -0.371 local terms energy: -103.778307 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -20.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -216.704114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.704114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.704114 (E_RNA) where: Base-Base interactions energy: -123.746 where: short stacking energy: -76.680 Base-Backbone interact. energy: 0.074 local terms energy: -93.033011 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -4.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -260.578119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.578119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.578119 (E_RNA) where: Base-Base interactions energy: -139.841 where: short stacking energy: -69.457 Base-Backbone interact. energy: -0.969 local terms energy: -119.767873 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -17.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -142.871809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.871809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.871809 (E_RNA) where: Base-Base interactions energy: -60.615 where: short stacking energy: -57.875 Base-Backbone interact. energy: 0.797 local terms energy: -83.053333 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -2.118 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: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -467.489285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.489285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.489285 (E_RNA) where: Base-Base interactions energy: -299.895 where: short stacking energy: -149.039 Base-Backbone interact. energy: -0.597 local terms energy: -166.997930 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -450.637222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.637222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.637222 (E_RNA) where: Base-Base interactions energy: -309.816 where: short stacking energy: -131.510 Base-Backbone interact. energy: -0.096 local terms energy: -140.724923 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -32.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -443.843257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.843257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.843257 (E_RNA) where: Base-Base interactions energy: -301.129 where: short stacking energy: -135.675 Base-Backbone interact. energy: -1.102 local terms energy: -141.611529 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -30.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -437.317233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.317233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.317233 (E_RNA) where: Base-Base interactions energy: -303.165 where: short stacking energy: -127.949 Base-Backbone interact. energy: -0.199 local terms energy: -133.953423 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -32.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -374.434145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.434145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.434145 (E_RNA) where: Base-Base interactions energy: -245.351 where: short stacking energy: -112.884 Base-Backbone interact. energy: -0.266 local terms energy: -128.817143 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -24.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -337.580871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.580871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.580871 (E_RNA) where: Base-Base interactions energy: -213.038 where: short stacking energy: -109.745 Base-Backbone interact. energy: -0.319 local terms energy: -124.223817 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -20.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -312.149860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.149860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.149860 (E_RNA) where: Base-Base interactions energy: -192.538 where: short stacking energy: -101.426 Base-Backbone interact. energy: 0.285 local terms energy: -119.895970 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -29.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -242.364649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.364649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.364649 (E_RNA) where: Base-Base interactions energy: -135.393 where: short stacking energy: -80.357 Base-Backbone interact. energy: 0.339 local terms energy: -107.310387 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -19.263 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: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -214.754985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.754985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.754985 (E_RNA) where: Base-Base interactions energy: -131.406 where: short stacking energy: -57.312 Base-Backbone interact. energy: -0.286 local terms energy: -83.062443 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -8.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -145.308526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.308526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.308526 (E_RNA) where: Base-Base interactions energy: -58.768 where: short stacking energy: -33.306 Base-Backbone interact. energy: -0.657 local terms energy: -85.883817 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: 2.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -449.552623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.552623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.552623 (E_RNA) where: Base-Base interactions energy: -294.900 where: short stacking energy: -151.777 Base-Backbone interact. energy: -0.076 local terms energy: -154.576605 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -481.395369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.395369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.395369 (E_RNA) where: Base-Base interactions energy: -326.777 where: short stacking energy: -132.910 Base-Backbone interact. energy: -1.629 local terms energy: -152.989794 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -436.335690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.335690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.335690 (E_RNA) where: Base-Base interactions energy: -297.166 where: short stacking energy: -130.083 Base-Backbone interact. energy: -0.342 local terms energy: -138.828226 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -20.938 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: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -436.552622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.552622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.552622 (E_RNA) where: Base-Base interactions energy: -293.806 where: short stacking energy: -144.076 Base-Backbone interact. energy: 1.604 local terms energy: -144.350944 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -41.517 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: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -356.016815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.016815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.016815 (E_RNA) where: Base-Base interactions energy: -232.652 where: short stacking energy: -113.927 Base-Backbone interact. energy: -0.765 local terms energy: -122.599460 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -19.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -353.285206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.285206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.285206 (E_RNA) where: Base-Base interactions energy: -226.486 where: short stacking energy: -112.626 Base-Backbone interact. energy: 0.155 local terms energy: -126.954032 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -25.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -260.016705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.016705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.016705 (E_RNA) where: Base-Base interactions energy: -148.446 where: short stacking energy: -80.388 Base-Backbone interact. energy: 0.162 local terms energy: -111.732169 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -10.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -235.226926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.226926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.226926 (E_RNA) where: Base-Base interactions energy: -134.300 where: short stacking energy: -74.472 Base-Backbone interact. energy: -0.119 local terms energy: -100.808270 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -12.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -234.736910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.736910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.736910 (E_RNA) where: Base-Base interactions energy: -122.880 where: short stacking energy: -70.318 Base-Backbone interact. energy: -0.439 local terms energy: -111.416983 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -16.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -152.601093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.601093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.601093 (E_RNA) where: Base-Base interactions energy: -75.715 where: short stacking energy: -48.827 Base-Backbone interact. energy: 0.766 local terms energy: -77.652902 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -8.316 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -4.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -488.037451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.037451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.037451 (E_RNA) where: Base-Base interactions energy: -348.784 where: short stacking energy: -134.095 Base-Backbone interact. energy: -1.567 local terms energy: -137.686270 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -29.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -427.328838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.328838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.328838 (E_RNA) where: Base-Base interactions energy: -271.542 where: short stacking energy: -134.184 Base-Backbone interact. energy: -0.711 local terms energy: -155.075875 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -437.335200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.335200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.335200 (E_RNA) where: Base-Base interactions energy: -288.513 where: short stacking energy: -126.036 Base-Backbone interact. energy: -0.708 local terms energy: -148.114354 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -409.304464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.304464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.304464 (E_RNA) where: Base-Base interactions energy: -280.657 where: short stacking energy: -127.806 Base-Backbone interact. energy: -0.694 local terms energy: -127.953427 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -36.763 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: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -370.974856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.974856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.974856 (E_RNA) where: Base-Base interactions energy: -247.285 where: short stacking energy: -125.473 Base-Backbone interact. energy: 0.813 local terms energy: -124.502827 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -29.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -365.275605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.275605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.275605 (E_RNA) where: Base-Base interactions energy: -239.455 where: short stacking energy: -107.317 Base-Backbone interact. energy: -0.438 local terms energy: -125.382610 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -26.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -291.509503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.509503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.509503 (E_RNA) where: Base-Base interactions energy: -177.488 where: short stacking energy: -82.706 Base-Backbone interact. energy: -0.867 local terms energy: -113.154347 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -16.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -239.625563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.625563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.625563 (E_RNA) where: Base-Base interactions energy: -143.751 where: short stacking energy: -79.216 Base-Backbone interact. energy: -0.348 local terms energy: -95.526552 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -9.497 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: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -206.251095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.251095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.251095 (E_RNA) where: Base-Base interactions energy: -103.855 where: short stacking energy: -53.796 Base-Backbone interact. energy: -0.359 local terms energy: -102.037295 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -10.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -226.635803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.635803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.635803 (E_RNA) where: Base-Base interactions energy: -130.218 where: short stacking energy: -61.203 Base-Backbone interact. energy: -0.216 local terms energy: -96.202228 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -3.303 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: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -503.516234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.516234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.516234 (E_RNA) where: Base-Base interactions energy: -346.114 where: short stacking energy: -135.809 Base-Backbone interact. energy: -0.929 local terms energy: -156.473290 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -457.992304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.992304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.992304 (E_RNA) where: Base-Base interactions energy: -306.270 where: short stacking energy: -151.634 Base-Backbone interact. energy: -0.388 local terms energy: -151.334423 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -419.813017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.813017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.813017 (E_RNA) where: Base-Base interactions energy: -270.212 where: short stacking energy: -134.859 Base-Backbone interact. energy: -0.796 local terms energy: -148.805881 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -361.262483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.262483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.262483 (E_RNA) where: Base-Base interactions energy: -231.172 where: short stacking energy: -121.771 Base-Backbone interact. energy: -0.082 local terms energy: -130.007587 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -33.388 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: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -417.793618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.793618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.793618 (E_RNA) where: Base-Base interactions energy: -280.794 where: short stacking energy: -125.269 Base-Backbone interact. energy: -0.058 local terms energy: -136.940880 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -363.981675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.981675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.981675 (E_RNA) where: Base-Base interactions energy: -241.285 where: short stacking energy: -119.682 Base-Backbone interact. energy: -0.034 local terms energy: -122.662804 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -23.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -340.475818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.475818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.475818 (E_RNA) where: Base-Base interactions energy: -221.662 where: short stacking energy: -114.880 Base-Backbone interact. energy: 0.448 local terms energy: -119.261725 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -20.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -225.260789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.260789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.260789 (E_RNA) where: Base-Base interactions energy: -105.035 where: short stacking energy: -68.645 Base-Backbone interact. energy: -0.291 local terms energy: -119.934296 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -11.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -187.676007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.676007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.676007 (E_RNA) where: Base-Base interactions energy: -96.124 where: short stacking energy: -69.321 Base-Backbone interact. energy: -0.261 local terms energy: -91.290557 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -9.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -214.088619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.088619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.088619 (E_RNA) where: Base-Base interactions energy: -120.429 where: short stacking energy: -61.108 Base-Backbone interact. energy: 1.168 local terms energy: -94.828082 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -5.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -458.759346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.759346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.759346 (E_RNA) where: Base-Base interactions energy: -309.410 where: short stacking energy: -137.597 Base-Backbone interact. energy: -0.043 local terms energy: -149.306687 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -463.606439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.606439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.606439 (E_RNA) where: Base-Base interactions energy: -318.693 where: short stacking energy: -142.110 Base-Backbone interact. energy: -1.457 local terms energy: -143.456707 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -418.579501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.579501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.579501 (E_RNA) where: Base-Base interactions energy: -275.901 where: short stacking energy: -137.402 Base-Backbone interact. energy: -0.363 local terms energy: -142.314981 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -38.616 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: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -391.590895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.590895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.590895 (E_RNA) where: Base-Base interactions energy: -240.783 where: short stacking energy: -134.692 Base-Backbone interact. energy: -0.338 local terms energy: -150.470066 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -31.192 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: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -441.651636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.651636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.651636 (E_RNA) where: Base-Base interactions energy: -297.875 where: short stacking energy: -151.634 Base-Backbone interact. energy: -0.975 local terms energy: -142.801666 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -38.607 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: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -350.265416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.265416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.265416 (E_RNA) where: Base-Base interactions energy: -230.762 where: short stacking energy: -106.880 Base-Backbone interact. energy: -0.208 local terms energy: -119.295992 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -24.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -315.331478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.331478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.331478 (E_RNA) where: Base-Base interactions energy: -201.506 where: short stacking energy: -83.531 Base-Backbone interact. energy: -0.067 local terms energy: -113.758922 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -17.918 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: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -211.839001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.839001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.839001 (E_RNA) where: Base-Base interactions energy: -110.069 where: short stacking energy: -63.434 Base-Backbone interact. energy: -0.245 local terms energy: -101.524982 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -12.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -216.694936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.694936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.694936 (E_RNA) where: Base-Base interactions energy: -116.389 where: short stacking energy: -69.169 Base-Backbone interact. energy: -0.111 local terms energy: -100.195481 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -6.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -152.881663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.881663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.881663 (E_RNA) where: Base-Base interactions energy: -51.214 where: short stacking energy: -51.214 Base-Backbone interact. energy: -0.409 local terms energy: -101.258023 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -7.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -450.405554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.405554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.405554 (E_RNA) where: Base-Base interactions energy: -306.458 where: short stacking energy: -138.019 Base-Backbone interact. energy: 1.578 local terms energy: -145.525739 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -34.608 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: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -475.316442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.316442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.316442 (E_RNA) where: Base-Base interactions energy: -321.733 where: short stacking energy: -136.181 Base-Backbone interact. energy: -1.777 local terms energy: -151.806615 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -438.669564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.669564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.669564 (E_RNA) where: Base-Base interactions energy: -278.564 where: short stacking energy: -141.262 Base-Backbone interact. energy: -0.058 local terms energy: -160.047922 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -42.768 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: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -449.859033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.859033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.859033 (E_RNA) where: Base-Base interactions energy: -300.594 where: short stacking energy: -145.790 Base-Backbone interact. energy: -0.019 local terms energy: -149.246341 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -362.026728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.026728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.026728 (E_RNA) where: Base-Base interactions energy: -232.883 where: short stacking energy: -117.686 Base-Backbone interact. energy: -1.781 local terms energy: -127.362155 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -346.080631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.080631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.080631 (E_RNA) where: Base-Base interactions energy: -236.314 where: short stacking energy: -97.163 Base-Backbone interact. energy: 0.767 local terms energy: -110.532903 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -15.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -371.507462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.507462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.507462 (E_RNA) where: Base-Base interactions energy: -250.731 where: short stacking energy: -125.025 Base-Backbone interact. energy: -0.138 local terms energy: -120.638122 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -235.506498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.506498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.506498 (E_RNA) where: Base-Base interactions energy: -137.602 where: short stacking energy: -96.042 Base-Backbone interact. energy: -0.522 local terms energy: -97.382122 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -11.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -209.011042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.011042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.011042 (E_RNA) where: Base-Base interactions energy: -108.390 where: short stacking energy: -59.645 Base-Backbone interact. energy: -0.550 local terms energy: -100.070712 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -3.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -164.339200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.339200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.339200 (E_RNA) where: Base-Base interactions energy: -60.886 where: short stacking energy: -41.302 Base-Backbone interact. energy: 0.954 local terms energy: -104.407548 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -8.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -491.103609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.103609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.103609 (E_RNA) where: Base-Base interactions energy: -336.005 where: short stacking energy: -138.771 Base-Backbone interact. energy: -1.006 local terms energy: -154.092370 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -31.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -435.478755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.478755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.478755 (E_RNA) where: Base-Base interactions energy: -304.196 where: short stacking energy: -124.097 Base-Backbone interact. energy: -0.512 local terms energy: -130.770302 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -31.141 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: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -436.692673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.692673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.692673 (E_RNA) where: Base-Base interactions energy: -285.731 where: short stacking energy: -136.382 Base-Backbone interact. energy: -0.371 local terms energy: -150.591274 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -39.692 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: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -412.279943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.279943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.279943 (E_RNA) where: Base-Base interactions energy: -277.506 where: short stacking energy: -133.704 Base-Backbone interact. energy: -1.310 local terms energy: -133.464219 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -346.909612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.909612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.909612 (E_RNA) where: Base-Base interactions energy: -229.216 where: short stacking energy: -106.717 Base-Backbone interact. energy: 0.239 local terms energy: -117.932779 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -19.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -355.626029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.626029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.626029 (E_RNA) where: Base-Base interactions energy: -220.362 where: short stacking energy: -102.502 Base-Backbone interact. energy: 0.524 local terms energy: -135.787700 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -22.452 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: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -311.850316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.850316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.850316 (E_RNA) where: Base-Base interactions energy: -202.418 where: short stacking energy: -89.825 Base-Backbone interact. energy: 0.539 local terms energy: -109.971766 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -15.719 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: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -243.803257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.803257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.803257 (E_RNA) where: Base-Base interactions energy: -131.648 where: short stacking energy: -84.992 Base-Backbone interact. energy: -0.221 local terms energy: -111.934152 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -20.076 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: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -231.074547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.074547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.074547 (E_RNA) where: Base-Base interactions energy: -127.768 where: short stacking energy: -76.586 Base-Backbone interact. energy: -0.308 local terms energy: -102.998865 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -5.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -133.734263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.734263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.734263 (E_RNA) where: Base-Base interactions energy: -49.669 where: short stacking energy: -42.895 Base-Backbone interact. energy: -1.719 local terms energy: -82.345734 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -9.937 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -1.602 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: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -483.389720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.389720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.389720 (E_RNA) where: Base-Base interactions energy: -337.459 where: short stacking energy: -143.091 Base-Backbone interact. energy: -1.476 local terms energy: -144.453869 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -34.695 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: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -461.492195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.492195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.492195 (E_RNA) where: Base-Base interactions energy: -305.344 where: short stacking energy: -146.641 Base-Backbone interact. energy: 0.396 local terms energy: -156.543848 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -435.377171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.377171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.377171 (E_RNA) where: Base-Base interactions energy: -293.647 where: short stacking energy: -134.040 Base-Backbone interact. energy: -1.474 local terms energy: -140.256234 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -366.239540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.239540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.239540 (E_RNA) where: Base-Base interactions energy: -235.742 where: short stacking energy: -105.741 Base-Backbone interact. energy: -0.388 local terms energy: -130.109399 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -26.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -397.342613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.342613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.342613 (E_RNA) where: Base-Base interactions energy: -256.267 where: short stacking energy: -117.858 Base-Backbone interact. energy: -0.445 local terms energy: -140.631415 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -359.992668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.992668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.992668 (E_RNA) where: Base-Base interactions energy: -245.951 where: short stacking energy: -123.446 Base-Backbone interact. energy: -0.155 local terms energy: -113.886671 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -12.504 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -28.466 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: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -326.586353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.586353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.586353 (E_RNA) where: Base-Base interactions energy: -202.645 where: short stacking energy: -96.154 Base-Backbone interact. energy: -0.245 local terms energy: -123.696424 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -25.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -259.919188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.919188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.919188 (E_RNA) where: Base-Base interactions energy: -170.395 where: short stacking energy: -68.578 Base-Backbone interact. energy: -0.462 local terms energy: -89.061576 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -5.338 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: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -234.619528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.619528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.619528 (E_RNA) where: Base-Base interactions energy: -124.797 where: short stacking energy: -61.491 Base-Backbone interact. energy: -0.420 local terms energy: -109.402451 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -8.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -182.961431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.961431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.961431 (E_RNA) where: Base-Base interactions energy: -89.986 where: short stacking energy: -46.289 Base-Backbone interact. energy: 0.225 local terms energy: -93.200472 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -4.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -487.550615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.550615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.550615 (E_RNA) where: Base-Base interactions energy: -335.042 where: short stacking energy: -136.594 Base-Backbone interact. energy: -1.094 local terms energy: -151.414657 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -33.534 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: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -455.487675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.487675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.487675 (E_RNA) where: Base-Base interactions energy: -306.883 where: short stacking energy: -146.278 Base-Backbone interact. energy: 0.747 local terms energy: -149.351319 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -42.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -428.538484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.538484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.538484 (E_RNA) where: Base-Base interactions energy: -300.675 where: short stacking energy: -127.540 Base-Backbone interact. energy: -0.698 local terms energy: -127.165721 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -364.530497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.530497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.530497 (E_RNA) where: Base-Base interactions energy: -244.033 where: short stacking energy: -111.834 Base-Backbone interact. energy: -0.395 local terms energy: -120.102263 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -22.937 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: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -403.605984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.605984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.605984 (E_RNA) where: Base-Base interactions energy: -262.127 where: short stacking energy: -117.611 Base-Backbone interact. energy: 0.008 local terms energy: -141.486716 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -31.545 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: 32 Temperature: 1.150000 Total energy: -371.962305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.962305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.962305 (E_RNA) where: Base-Base interactions energy: -242.144 where: short stacking energy: -112.464 Base-Backbone interact. energy: 0.107 local terms energy: -129.925846 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -23.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -324.043634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.043634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.043634 (E_RNA) where: Base-Base interactions energy: -191.293 where: short stacking energy: -105.577 Base-Backbone interact. energy: -0.060 local terms energy: -132.690229 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -29.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -267.254940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.254940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.254940 (E_RNA) where: Base-Base interactions energy: -158.257 where: short stacking energy: -77.740 Base-Backbone interact. energy: -1.238 local terms energy: -107.759535 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -14.635 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: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -223.549435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.549435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.549435 (E_RNA) where: Base-Base interactions energy: -118.626 where: short stacking energy: -62.634 Base-Backbone interact. energy: -0.687 local terms energy: -104.236787 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -12.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -213.445259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.445259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.445259 (E_RNA) where: Base-Base interactions energy: -116.636 where: short stacking energy: -57.463 Base-Backbone interact. energy: -1.179 local terms energy: -95.631191 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -5.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -494.769725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.769725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.769725 (E_RNA) where: Base-Base interactions energy: -342.158 where: short stacking energy: -137.499 Base-Backbone interact. energy: -0.990 local terms energy: -151.622330 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -36.480 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: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -446.691460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.691460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.691460 (E_RNA) where: Base-Base interactions energy: -300.589 where: short stacking energy: -132.956 Base-Backbone interact. energy: -0.376 local terms energy: -145.726088 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -34.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -430.236460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.236460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.236460 (E_RNA) where: Base-Base interactions energy: -289.170 where: short stacking energy: -133.598 Base-Backbone interact. energy: -0.708 local terms energy: -140.357848 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -35.968 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: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -409.282238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.282238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.282238 (E_RNA) where: Base-Base interactions energy: -265.337 where: short stacking energy: -128.615 Base-Backbone interact. energy: -0.189 local terms energy: -143.756309 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -354.444478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.444478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.444478 (E_RNA) where: Base-Base interactions energy: -229.425 where: short stacking energy: -114.095 Base-Backbone interact. energy: -0.588 local terms energy: -124.432262 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -19.534 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: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -346.864046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.864046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.864046 (E_RNA) where: Base-Base interactions energy: -219.612 where: short stacking energy: -105.005 Base-Backbone interact. energy: -0.526 local terms energy: -126.726136 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -23.771 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: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -355.218812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.218812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.218812 (E_RNA) where: Base-Base interactions energy: -241.362 where: short stacking energy: -95.811 Base-Backbone interact. energy: -0.627 local terms energy: -113.229880 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -16.996 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: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -283.779188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.779188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.779188 (E_RNA) where: Base-Base interactions energy: -183.219 where: short stacking energy: -87.510 Base-Backbone interact. energy: -0.697 local terms energy: -99.863987 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -14.715 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: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -208.603119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.603119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.603119 (E_RNA) where: Base-Base interactions energy: -108.829 where: short stacking energy: -67.572 Base-Backbone interact. energy: 0.264 local terms energy: -100.037786 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -9.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -202.866774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.866774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.866774 (E_RNA) where: Base-Base interactions energy: -106.272 where: short stacking energy: -65.102 Base-Backbone interact. energy: -0.475 local terms energy: -96.120409 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -7.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -502.605571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.605571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.605571 (E_RNA) where: Base-Base interactions energy: -361.061 where: short stacking energy: -147.960 Base-Backbone interact. energy: -1.190 local terms energy: -140.354652 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -37.850 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: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -455.278918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.278918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.278918 (E_RNA) where: Base-Base interactions energy: -300.514 where: short stacking energy: -140.548 Base-Backbone interact. energy: -0.021 local terms energy: -154.744512 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -436.253193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.253193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.253193 (E_RNA) where: Base-Base interactions energy: -290.816 where: short stacking energy: -141.479 Base-Backbone interact. energy: -0.608 local terms energy: -144.829076 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -412.841615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.841615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.841615 (E_RNA) where: Base-Base interactions energy: -282.022 where: short stacking energy: -124.462 Base-Backbone interact. energy: 0.549 local terms energy: -131.369105 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -31.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -352.948964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.948964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.948964 (E_RNA) where: Base-Base interactions energy: -229.187 where: short stacking energy: -98.095 Base-Backbone interact. energy: -0.417 local terms energy: -123.345019 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -24.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -337.548901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.548901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.548901 (E_RNA) where: Base-Base interactions energy: -231.053 where: short stacking energy: -93.173 Base-Backbone interact. energy: -0.583 local terms energy: -105.913184 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -20.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -327.682414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.682414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.682414 (E_RNA) where: Base-Base interactions energy: -200.542 where: short stacking energy: -97.000 Base-Backbone interact. energy: -0.857 local terms energy: -126.283705 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -21.549 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: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -291.349105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.349105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.349105 (E_RNA) where: Base-Base interactions energy: -193.762 where: short stacking energy: -91.006 Base-Backbone interact. energy: -0.492 local terms energy: -97.095172 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -18.488 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: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -225.559203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.559203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.559203 (E_RNA) where: Base-Base interactions energy: -125.887 where: short stacking energy: -52.648 Base-Backbone interact. energy: -0.348 local terms energy: -99.323975 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: 0.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -192.106036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.106036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.106036 (E_RNA) where: Base-Base interactions energy: -104.728 where: short stacking energy: -47.464 Base-Backbone interact. energy: -0.106 local terms energy: -87.271771 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -4.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -501.938894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.938894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.938894 (E_RNA) where: Base-Base interactions energy: -356.468 where: short stacking energy: -135.977 Base-Backbone interact. energy: 2.031 local terms energy: -147.501369 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -35.769 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: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -461.635259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.635259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.635259 (E_RNA) where: Base-Base interactions energy: -315.326 where: short stacking energy: -151.746 Base-Backbone interact. energy: -0.209 local terms energy: -146.100525 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -425.153059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.153059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.153059 (E_RNA) where: Base-Base interactions energy: -278.832 where: short stacking energy: -135.310 Base-Backbone interact. energy: -0.016 local terms energy: -146.305206 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -409.402628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.402628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.402628 (E_RNA) where: Base-Base interactions energy: -264.525 where: short stacking energy: -121.600 Base-Backbone interact. energy: 0.543 local terms energy: -145.419970 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -31.945 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: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -385.750406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.750406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.750406 (E_RNA) where: Base-Base interactions energy: -241.769 where: short stacking energy: -122.533 Base-Backbone interact. energy: 0.113 local terms energy: -144.093812 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -321.553926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.553926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.553926 (E_RNA) where: Base-Base interactions energy: -207.813 where: short stacking energy: -95.909 Base-Backbone interact. energy: -0.261 local terms energy: -113.479906 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -23.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -346.975656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.975656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.975656 (E_RNA) where: Base-Base interactions energy: -228.095 where: short stacking energy: -86.378 Base-Backbone interact. energy: -0.759 local terms energy: -118.122262 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -331.491117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.491117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.491117 (E_RNA) where: Base-Base interactions energy: -208.956 where: short stacking energy: -96.434 Base-Backbone interact. energy: -0.802 local terms energy: -121.732421 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -21.386 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: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -231.417069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.417069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.417069 (E_RNA) where: Base-Base interactions energy: -123.154 where: short stacking energy: -72.614 Base-Backbone interact. energy: -0.247 local terms energy: -108.015620 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -9.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -141.213946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.213946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.213946 (E_RNA) where: Base-Base interactions energy: -60.593 where: short stacking energy: -53.062 Base-Backbone interact. energy: -0.234 local terms energy: -80.387401 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -6.744 tors. eta vs tors. theta energy: -1.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -504.916562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.916562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.916562 (E_RNA) where: Base-Base interactions energy: -353.988 where: short stacking energy: -144.493 Base-Backbone interact. energy: -0.854 local terms energy: -150.074315 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -458.768834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.768834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.768834 (E_RNA) where: Base-Base interactions energy: -305.804 where: short stacking energy: -139.227 Base-Backbone interact. energy: -0.197 local terms energy: -152.767720 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -38.209 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: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -438.506054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.506054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.506054 (E_RNA) where: Base-Base interactions energy: -296.946 where: short stacking energy: -140.621 Base-Backbone interact. energy: -0.282 local terms energy: -141.277592 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -37.496 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: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -416.270535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.270535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.270535 (E_RNA) where: Base-Base interactions energy: -260.583 where: short stacking energy: -138.167 Base-Backbone interact. energy: -1.446 local terms energy: -154.241283 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -38.257 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: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -369.912766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.912766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.912766 (E_RNA) where: Base-Base interactions energy: -241.234 where: short stacking energy: -110.535 Base-Backbone interact. energy: -0.848 local terms energy: -127.830402 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -26.960 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: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -335.062034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.062034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.062034 (E_RNA) where: Base-Base interactions energy: -208.819 where: short stacking energy: -108.468 Base-Backbone interact. energy: 0.033 local terms energy: -126.275253 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -323.617712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.617712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.617712 (E_RNA) where: Base-Base interactions energy: -213.605 where: short stacking energy: -95.192 Base-Backbone interact. energy: 1.431 local terms energy: -111.443360 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -20.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -357.287540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.287540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.287540 (E_RNA) where: Base-Base interactions energy: -237.529 where: short stacking energy: -114.117 Base-Backbone interact. energy: -0.509 local terms energy: -119.249296 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -19.663 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: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -268.531583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.531583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.531583 (E_RNA) where: Base-Base interactions energy: -176.237 where: short stacking energy: -76.822 Base-Backbone interact. energy: -0.913 local terms energy: -91.381192 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -8.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -147.047827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.047827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.047827 (E_RNA) where: Base-Base interactions energy: -56.125 where: short stacking energy: -55.342 Base-Backbone interact. energy: -1.219 local terms energy: -89.704203 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -1.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -518.498748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.498748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.498748 (E_RNA) where: Base-Base interactions energy: -370.212 where: short stacking energy: -146.826 Base-Backbone interact. energy: 0.713 local terms energy: -148.999558 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -452.802841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.802841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.802841 (E_RNA) where: Base-Base interactions energy: -297.215 where: short stacking energy: -141.724 Base-Backbone interact. energy: -1.001 local terms energy: -154.587348 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -445.982407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.982407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.982407 (E_RNA) where: Base-Base interactions energy: -300.832 where: short stacking energy: -132.932 Base-Backbone interact. energy: 1.303 local terms energy: -146.453438 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -18.845 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: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -413.376993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.376993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.376993 (E_RNA) where: Base-Base interactions energy: -271.426 where: short stacking energy: -150.116 Base-Backbone interact. energy: 0.921 local terms energy: -142.871715 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -379.119085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.119085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.119085 (E_RNA) where: Base-Base interactions energy: -243.232 where: short stacking energy: -123.989 Base-Backbone interact. energy: -0.511 local terms energy: -135.376261 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -30.126 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: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -334.617645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.617645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.617645 (E_RNA) where: Base-Base interactions energy: -204.596 where: short stacking energy: -107.007 Base-Backbone interact. energy: -0.132 local terms energy: -129.889179 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -25.234 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: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -320.732948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.732948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.732948 (E_RNA) where: Base-Base interactions energy: -198.541 where: short stacking energy: -92.299 Base-Backbone interact. energy: -0.412 local terms energy: -121.779861 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -13.650 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: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -296.925292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.925292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.925292 (E_RNA) where: Base-Base interactions energy: -193.145 where: short stacking energy: -95.556 Base-Backbone interact. energy: -1.309 local terms energy: -102.471381 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -18.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -271.126257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.126257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.126257 (E_RNA) where: Base-Base interactions energy: -170.756 where: short stacking energy: -79.480 Base-Backbone interact. energy: -0.688 local terms energy: -99.682688 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -9.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -144.262794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.262794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.262794 (E_RNA) where: Base-Base interactions energy: -65.986 where: short stacking energy: -59.493 Base-Backbone interact. energy: 2.706 local terms energy: -80.982483 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: 1.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -477.579431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.579431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.579431 (E_RNA) where: Base-Base interactions energy: -321.209 where: short stacking energy: -160.501 Base-Backbone interact. energy: 0.343 local terms energy: -156.714032 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -38.814 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: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -510.515353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.515353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.515353 (E_RNA) where: Base-Base interactions energy: -372.135 where: short stacking energy: -153.637 Base-Backbone interact. energy: 0.561 local terms energy: -138.940857 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -35.110 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: 38 Temperature: 1.000000 Total energy: -451.155318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.155318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.155318 (E_RNA) where: Base-Base interactions energy: -296.916 where: short stacking energy: -141.777 Base-Backbone interact. energy: -0.053 local terms energy: -154.186654 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -41.557 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: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -423.971604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.971604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.971604 (E_RNA) where: Base-Base interactions energy: -292.153 where: short stacking energy: -124.153 Base-Backbone interact. energy: 2.414 local terms energy: -134.232695 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -355.047492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.047492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.047492 (E_RNA) where: Base-Base interactions energy: -239.414 where: short stacking energy: -119.750 Base-Backbone interact. energy: -0.785 local terms energy: -114.848740 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -31.250 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: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -355.014664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.014664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.014664 (E_RNA) where: Base-Base interactions energy: -225.949 where: short stacking energy: -122.477 Base-Backbone interact. energy: -0.329 local terms energy: -128.736482 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -28.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -313.792047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.792047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.792047 (E_RNA) where: Base-Base interactions energy: -193.297 where: short stacking energy: -88.263 Base-Backbone interact. energy: 0.861 local terms energy: -121.355569 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -16.897 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: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -279.969823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.969823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.969823 (E_RNA) where: Base-Base interactions energy: -158.044 where: short stacking energy: -82.438 Base-Backbone interact. energy: -0.200 local terms energy: -121.725989 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -17.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -253.908898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.908898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.908898 (E_RNA) where: Base-Base interactions energy: -160.211 where: short stacking energy: -70.811 Base-Backbone interact. energy: 4.026 local terms energy: -97.723820 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -13.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -152.648129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.648129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.648129 (E_RNA) where: Base-Base interactions energy: -74.526 where: short stacking energy: -48.110 Base-Backbone interact. energy: 0.422 local terms energy: -78.543944 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: 1.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -458.767947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.767947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.767947 (E_RNA) where: Base-Base interactions energy: -309.175 where: short stacking energy: -146.878 Base-Backbone interact. energy: -0.335 local terms energy: -149.257193 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -37.317 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: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -499.706718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.706718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.706718 (E_RNA) where: Base-Base interactions energy: -355.815 where: short stacking energy: -147.237 Base-Backbone interact. energy: -0.971 local terms energy: -142.921411 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -36.281 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: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -441.977916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.977916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.977916 (E_RNA) where: Base-Base interactions energy: -282.649 where: short stacking energy: -126.750 Base-Backbone interact. energy: -0.219 local terms energy: -159.110130 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -40.014 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: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -421.264063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.264063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.264063 (E_RNA) where: Base-Base interactions energy: -286.832 where: short stacking energy: -117.967 Base-Backbone interact. energy: -0.291 local terms energy: -134.141395 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -354.360710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.360710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.360710 (E_RNA) where: Base-Base interactions energy: -226.885 where: short stacking energy: -121.472 Base-Backbone interact. energy: -0.892 local terms energy: -126.583170 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -21.505 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: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -321.812378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.812378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.812378 (E_RNA) where: Base-Base interactions energy: -196.634 where: short stacking energy: -105.556 Base-Backbone interact. energy: -1.369 local terms energy: -123.809513 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -19.100 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: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -345.105425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.105425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.105425 (E_RNA) where: Base-Base interactions energy: -225.749 where: short stacking energy: -118.555 Base-Backbone interact. energy: -1.254 local terms energy: -118.101488 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -27.129 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: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -301.117074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.117074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.117074 (E_RNA) where: Base-Base interactions energy: -182.064 where: short stacking energy: -92.804 Base-Backbone interact. energy: -0.719 local terms energy: -118.334269 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -20.508 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: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -282.248760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.248760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.248760 (E_RNA) where: Base-Base interactions energy: -185.617 where: short stacking energy: -73.209 Base-Backbone interact. energy: -1.545 local terms energy: -95.087002 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -10.949 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: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -153.273634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.273634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.273634 (E_RNA) where: Base-Base interactions energy: -76.017 where: short stacking energy: -45.449 Base-Backbone interact. energy: -0.811 local terms energy: -76.445724 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: 1.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -516.033504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.033504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.033504 (E_RNA) where: Base-Base interactions energy: -373.043 where: short stacking energy: -147.682 Base-Backbone interact. energy: -0.451 local terms energy: -142.538914 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -34.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -450.231560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.231560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.231560 (E_RNA) where: Base-Base interactions energy: -291.504 where: short stacking energy: -153.928 Base-Backbone interact. energy: -0.047 local terms energy: -158.680968 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -42.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -449.280225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.280225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.280225 (E_RNA) where: Base-Base interactions energy: -306.423 where: short stacking energy: -138.741 Base-Backbone interact. energy: -0.226 local terms energy: -142.631517 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -447.116562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.116562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.116562 (E_RNA) where: Base-Base interactions energy: -311.620 where: short stacking energy: -150.537 Base-Backbone interact. energy: -0.442 local terms energy: -135.054139 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -372.159829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.159829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.159829 (E_RNA) where: Base-Base interactions energy: -250.339 where: short stacking energy: -103.729 Base-Backbone interact. energy: -0.276 local terms energy: -121.545060 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -28.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -316.608107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.608107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.608107 (E_RNA) where: Base-Base interactions energy: -191.737 where: short stacking energy: -90.627 Base-Backbone interact. energy: 0.146 local terms energy: -125.016827 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -22.151 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: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -326.175921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.175921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.175921 (E_RNA) where: Base-Base interactions energy: -217.890 where: short stacking energy: -103.471 Base-Backbone interact. energy: -0.220 local terms energy: -108.066175 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -10.805 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: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -314.144913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.144913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.144913 (E_RNA) where: Base-Base interactions energy: -189.811 where: short stacking energy: -95.850 Base-Backbone interact. energy: -0.525 local terms energy: -123.809384 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -21.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -253.621037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.621037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.621037 (E_RNA) where: Base-Base interactions energy: -154.254 where: short stacking energy: -62.211 Base-Backbone interact. energy: -0.752 local terms energy: -98.615159 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -1.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -185.419941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.419941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.419941 (E_RNA) where: Base-Base interactions energy: -97.237 where: short stacking energy: -73.725 Base-Backbone interact. energy: 3.356 local terms energy: -91.538925 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -18.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -528.087780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.087780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.087780 (E_RNA) where: Base-Base interactions energy: -376.885 where: short stacking energy: -156.850 Base-Backbone interact. energy: -0.831 local terms energy: -150.372363 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -448.501541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.501541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.501541 (E_RNA) where: Base-Base interactions energy: -314.007 where: short stacking energy: -138.202 Base-Backbone interact. energy: -0.590 local terms energy: -133.904694 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -33.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -431.385298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.385298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.385298 (E_RNA) where: Base-Base interactions energy: -278.939 where: short stacking energy: -144.187 Base-Backbone interact. energy: -0.134 local terms energy: -152.312514 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -452.644526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.644526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.644526 (E_RNA) where: Base-Base interactions energy: -312.879 where: short stacking energy: -148.684 Base-Backbone interact. energy: -0.262 local terms energy: -139.503802 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -374.786318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.786318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.786318 (E_RNA) where: Base-Base interactions energy: -249.920 where: short stacking energy: -124.972 Base-Backbone interact. energy: -0.317 local terms energy: -124.549185 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -27.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -331.251786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.251786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.251786 (E_RNA) where: Base-Base interactions energy: -213.973 where: short stacking energy: -109.505 Base-Backbone interact. energy: -0.063 local terms energy: -117.215340 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -22.580 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: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -309.210995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.210995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.210995 (E_RNA) where: Base-Base interactions energy: -191.393 where: short stacking energy: -104.859 Base-Backbone interact. energy: -0.515 local terms energy: -117.302249 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -24.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -301.632070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.632070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.632070 (E_RNA) where: Base-Base interactions energy: -194.384 where: short stacking energy: -94.914 Base-Backbone interact. energy: -0.643 local terms energy: -106.604851 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -13.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -307.325298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.325298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.325298 (E_RNA) where: Base-Base interactions energy: -193.721 where: short stacking energy: -91.214 Base-Backbone interact. energy: -0.860 local terms energy: -112.744693 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -19.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -142.117617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.117617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.117617 (E_RNA) where: Base-Base interactions energy: -47.187 where: short stacking energy: -43.086 Base-Backbone interact. energy: 2.014 local terms energy: -96.945277 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -1.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -520.258261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.258261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.258261 (E_RNA) where: Base-Base interactions energy: -371.341 where: short stacking energy: -155.996 Base-Backbone interact. energy: -0.676 local terms energy: -148.242157 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -436.182325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.182325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.182325 (E_RNA) where: Base-Base interactions energy: -288.853 where: short stacking energy: -126.330 Base-Backbone interact. energy: 0.984 local terms energy: -148.313017 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -34.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -451.179157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.179157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.179157 (E_RNA) where: Base-Base interactions energy: -293.923 where: short stacking energy: -148.562 Base-Backbone interact. energy: -1.350 local terms energy: -155.906404 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -438.795828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.795828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.795828 (E_RNA) where: Base-Base interactions energy: -283.408 where: short stacking energy: -134.434 Base-Backbone interact. energy: -0.178 local terms energy: -155.210252 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -367.931585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.931585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.931585 (E_RNA) where: Base-Base interactions energy: -246.453 where: short stacking energy: -107.038 Base-Backbone interact. energy: 0.630 local terms energy: -122.108611 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -20.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -342.038892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.038892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.038892 (E_RNA) where: Base-Base interactions energy: -222.125 where: short stacking energy: -116.390 Base-Backbone interact. energy: 0.963 local terms energy: -120.877268 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -25.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -301.414350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.414350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.414350 (E_RNA) where: Base-Base interactions energy: -181.883 where: short stacking energy: -72.734 Base-Backbone interact. energy: -0.627 local terms energy: -118.904826 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -11.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -315.364268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.364268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.364268 (E_RNA) where: Base-Base interactions energy: -209.055 where: short stacking energy: -85.671 Base-Backbone interact. energy: -2.190 local terms energy: -104.119474 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -14.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -311.708299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.708299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.708299 (E_RNA) where: Base-Base interactions energy: -212.330 where: short stacking energy: -94.312 Base-Backbone interact. energy: 0.706 local terms energy: -100.084794 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -11.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -142.558536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.558536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.558536 (E_RNA) where: Base-Base interactions energy: -47.729 where: short stacking energy: -32.221 Base-Backbone interact. energy: 0.228 local terms energy: -95.057187 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: 7.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -516.516613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.516613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.516613 (E_RNA) where: Base-Base interactions energy: -361.406 where: short stacking energy: -148.837 Base-Backbone interact. energy: -0.900 local terms energy: -154.211029 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -452.298175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.298175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.298175 (E_RNA) where: Base-Base interactions energy: -302.291 where: short stacking energy: -142.306 Base-Backbone interact. energy: 0.057 local terms energy: -150.064039 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -36.562 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: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -450.830843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.830843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.830843 (E_RNA) where: Base-Base interactions energy: -295.759 where: short stacking energy: -144.612 Base-Backbone interact. energy: -0.231 local terms energy: -154.840224 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -415.549385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.549385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.549385 (E_RNA) where: Base-Base interactions energy: -268.468 where: short stacking energy: -111.460 Base-Backbone interact. energy: -1.275 local terms energy: -145.806099 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -30.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -365.906307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.906307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.906307 (E_RNA) where: Base-Base interactions energy: -244.994 where: short stacking energy: -106.722 Base-Backbone interact. energy: -0.338 local terms energy: -120.574568 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -22.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -351.942640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.942640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.942640 (E_RNA) where: Base-Base interactions energy: -225.062 where: short stacking energy: -112.992 Base-Backbone interact. energy: 2.306 local terms energy: -129.186423 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -279.315247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.315247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.315247 (E_RNA) where: Base-Base interactions energy: -161.614 where: short stacking energy: -76.879 Base-Backbone interact. energy: -0.236 local terms energy: -117.465297 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -13.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -357.208856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.208856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.208856 (E_RNA) where: Base-Base interactions energy: -234.103 where: short stacking energy: -105.931 Base-Backbone interact. energy: -0.395 local terms energy: -122.711314 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -26.685 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: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -257.563960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.563960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.563960 (E_RNA) where: Base-Base interactions energy: -155.157 where: short stacking energy: -80.631 Base-Backbone interact. energy: -0.006 local terms energy: -102.400197 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -17.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -142.981661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.981661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.981661 (E_RNA) where: Base-Base interactions energy: -63.628 where: short stacking energy: -53.873 Base-Backbone interact. energy: -0.249 local terms energy: -79.104771 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: 4.067 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: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -520.051483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.051483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.051483 (E_RNA) where: Base-Base interactions energy: -365.371 where: short stacking energy: -155.281 Base-Backbone interact. energy: -1.328 local terms energy: -153.352459 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -24.073 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: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -447.429311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.429311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.429311 (E_RNA) where: Base-Base interactions energy: -308.518 where: short stacking energy: -137.827 Base-Backbone interact. energy: -0.965 local terms energy: -137.946732 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -30.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -442.451955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.451955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.451955 (E_RNA) where: Base-Base interactions energy: -290.198 where: short stacking energy: -143.942 Base-Backbone interact. energy: -0.729 local terms energy: -151.525893 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -446.868309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.868309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.868309 (E_RNA) where: Base-Base interactions energy: -313.970 where: short stacking energy: -138.263 Base-Backbone interact. energy: 3.609 local terms energy: -136.506911 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -358.628288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.628288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.628288 (E_RNA) where: Base-Base interactions energy: -223.195 where: short stacking energy: -106.899 Base-Backbone interact. energy: -0.063 local terms energy: -135.370412 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -25.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -365.074997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.074997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.074997 (E_RNA) where: Base-Base interactions energy: -238.554 where: short stacking energy: -102.641 Base-Backbone interact. energy: -1.530 local terms energy: -124.991341 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -24.127 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: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -361.129211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.129211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.129211 (E_RNA) where: Base-Base interactions energy: -229.208 where: short stacking energy: -117.534 Base-Backbone interact. energy: -0.083 local terms energy: -131.838553 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -27.308 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: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -294.875422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.875422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.875422 (E_RNA) where: Base-Base interactions energy: -179.511 where: short stacking energy: -79.879 Base-Backbone interact. energy: 1.179 local terms energy: -116.543508 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -17.695 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: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -224.404598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.404598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.404598 (E_RNA) where: Base-Base interactions energy: -127.617 where: short stacking energy: -57.773 Base-Backbone interact. energy: -0.350 local terms energy: -96.437055 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -14.441 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: 44 Temperature: 1.350000 Total energy: -160.557018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.557018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.557018 (E_RNA) where: Base-Base interactions energy: -72.586 where: short stacking energy: -58.939 Base-Backbone interact. energy: 0.876 local terms energy: -88.846582 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -6.871 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: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -516.676775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.676775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.676775 (E_RNA) where: Base-Base interactions energy: -363.123 where: short stacking energy: -153.938 Base-Backbone interact. energy: -1.074 local terms energy: -152.479253 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -18.603 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: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -445.948301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.948301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.948301 (E_RNA) where: Base-Base interactions energy: -289.766 where: short stacking energy: -147.952 Base-Backbone interact. energy: -2.267 local terms energy: -153.915516 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -44.696 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: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -430.780992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.780992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.780992 (E_RNA) where: Base-Base interactions energy: -280.757 where: short stacking energy: -122.680 Base-Backbone interact. energy: -0.388 local terms energy: -149.636052 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -33.344 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: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -459.851671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.851671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.851671 (E_RNA) where: Base-Base interactions energy: -319.934 where: short stacking energy: -145.529 Base-Backbone interact. energy: 0.771 local terms energy: -140.688896 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -367.674496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.674496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.674496 (E_RNA) where: Base-Base interactions energy: -235.042 where: short stacking energy: -103.324 Base-Backbone interact. energy: -0.454 local terms energy: -132.178344 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -27.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -378.203186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.203186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.203186 (E_RNA) where: Base-Base interactions energy: -243.369 where: short stacking energy: -112.635 Base-Backbone interact. energy: -0.077 local terms energy: -134.757013 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -30.165 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: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -308.984771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.984771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.984771 (E_RNA) where: Base-Base interactions energy: -204.946 where: short stacking energy: -77.630 Base-Backbone interact. energy: -0.593 local terms energy: -103.446257 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -11.675 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: 45 Temperature: 1.250000 Total energy: -302.019980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.019980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.019980 (E_RNA) where: Base-Base interactions energy: -185.873 where: short stacking energy: -91.469 Base-Backbone interact. energy: -0.237 local terms energy: -115.910478 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -18.126 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: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -289.668318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.668318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.668318 (E_RNA) where: Base-Base interactions energy: -173.052 where: short stacking energy: -81.354 Base-Backbone interact. energy: 0.210 local terms energy: -116.826038 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -20.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -138.698983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.698983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.698983 (E_RNA) where: Base-Base interactions energy: -57.266 where: short stacking energy: -46.278 Base-Backbone interact. energy: -0.842 local terms energy: -80.591217 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -5.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -523.556857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.556857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.556857 (E_RNA) where: Base-Base interactions energy: -361.581 where: short stacking energy: -161.737 Base-Backbone interact. energy: -0.942 local terms energy: -161.033686 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -18.348 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: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -456.237868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.237868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.237868 (E_RNA) where: Base-Base interactions energy: -289.438 where: short stacking energy: -147.892 Base-Backbone interact. energy: -0.221 local terms energy: -166.578717 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -478.721511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.721511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.721511 (E_RNA) where: Base-Base interactions energy: -337.280 where: short stacking energy: -138.993 Base-Backbone interact. energy: 4.039 local terms energy: -145.480299 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -37.430 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: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -427.593153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.593153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.593153 (E_RNA) where: Base-Base interactions energy: -282.087 where: short stacking energy: -132.226 Base-Backbone interact. energy: -0.930 local terms energy: -144.576226 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -374.898398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.898398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.898398 (E_RNA) where: Base-Base interactions energy: -230.537 where: short stacking energy: -107.813 Base-Backbone interact. energy: 1.780 local terms energy: -146.141787 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -315.814612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.814612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.814612 (E_RNA) where: Base-Base interactions energy: -195.726 where: short stacking energy: -84.722 Base-Backbone interact. energy: 0.249 local terms energy: -120.337978 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -13.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -316.656967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.656967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.656967 (E_RNA) where: Base-Base interactions energy: -208.514 where: short stacking energy: -100.943 Base-Backbone interact. energy: -1.046 local terms energy: -107.096726 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -19.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -264.552752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.552752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.552752 (E_RNA) where: Base-Base interactions energy: -165.248 where: short stacking energy: -87.481 Base-Backbone interact. energy: -0.299 local terms energy: -99.005969 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -12.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -253.206272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.206272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.206272 (E_RNA) where: Base-Base interactions energy: -154.550 where: short stacking energy: -79.444 Base-Backbone interact. energy: -0.319 local terms energy: -98.336607 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -11.137 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: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -180.595945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.595945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.595945 (E_RNA) where: Base-Base interactions energy: -94.848 where: short stacking energy: -50.168 Base-Backbone interact. energy: 1.955 local terms energy: -87.703256 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: 0.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -530.251535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.251535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.251535 (E_RNA) where: Base-Base interactions energy: -373.169 where: short stacking energy: -161.076 Base-Backbone interact. energy: -0.360 local terms energy: -156.722611 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -23.350 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: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -483.993142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.993142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.993142 (E_RNA) where: Base-Base interactions energy: -341.778 where: short stacking energy: -150.171 Base-Backbone interact. energy: 4.369 local terms energy: -146.583851 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -440.944333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.944333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.944333 (E_RNA) where: Base-Base interactions energy: -285.759 where: short stacking energy: -140.813 Base-Backbone interact. energy: -0.812 local terms energy: -154.373291 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -10.828 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: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -420.283761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.283761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.283761 (E_RNA) where: Base-Base interactions energy: -284.448 where: short stacking energy: -131.068 Base-Backbone interact. energy: 0.680 local terms energy: -136.515340 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -373.597199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.597199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.597199 (E_RNA) where: Base-Base interactions energy: -263.712 where: short stacking energy: -128.582 Base-Backbone interact. energy: 0.280 local terms energy: -110.165544 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -23.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -356.020751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.020751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.020751 (E_RNA) where: Base-Base interactions energy: -213.660 where: short stacking energy: -114.870 Base-Backbone interact. energy: -0.421 local terms energy: -141.939599 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -32.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -322.810021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.810021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.810021 (E_RNA) where: Base-Base interactions energy: -191.066 where: short stacking energy: -95.078 Base-Backbone interact. energy: -1.174 local terms energy: -130.570363 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -14.166 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: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -300.814090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.814090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.814090 (E_RNA) where: Base-Base interactions energy: -184.305 where: short stacking energy: -90.769 Base-Backbone interact. energy: -0.996 local terms energy: -115.512731 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -18.509 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: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -238.064543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.064543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.064543 (E_RNA) where: Base-Base interactions energy: -127.788 where: short stacking energy: -69.001 Base-Backbone interact. energy: -1.507 local terms energy: -108.769369 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -15.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -181.687194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.687194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.687194 (E_RNA) where: Base-Base interactions energy: -94.441 where: short stacking energy: -52.773 Base-Backbone interact. energy: -0.596 local terms energy: -86.650630 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -3.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -525.718958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.718958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.718958 (E_RNA) where: Base-Base interactions energy: -372.308 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.868 local terms energy: -152.542577 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -44.184 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: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -491.555392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.555392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.555392 (E_RNA) where: Base-Base interactions energy: -349.288 where: short stacking energy: -163.591 Base-Backbone interact. energy: 3.049 local terms energy: -145.316534 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -438.171926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.171926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.171926 (E_RNA) where: Base-Base interactions energy: -301.222 where: short stacking energy: -127.218 Base-Backbone interact. energy: -0.371 local terms energy: -136.579025 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -35.606 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: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -424.715493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.715493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.715493 (E_RNA) where: Base-Base interactions energy: -299.724 where: short stacking energy: -122.449 Base-Backbone interact. energy: -0.260 local terms energy: -124.731950 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -30.667 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: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -352.965114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.965114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.965114 (E_RNA) where: Base-Base interactions energy: -209.719 where: short stacking energy: -111.462 Base-Backbone interact. energy: -0.427 local terms energy: -142.819412 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -34.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -386.419882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.419882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.419882 (E_RNA) where: Base-Base interactions energy: -255.226 where: short stacking energy: -120.083 Base-Backbone interact. energy: -0.495 local terms energy: -130.699577 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -350.489921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.489921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.489921 (E_RNA) where: Base-Base interactions energy: -232.252 where: short stacking energy: -97.189 Base-Backbone interact. energy: -1.771 local terms energy: -116.466804 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -18.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -320.870395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.870395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.870395 (E_RNA) where: Base-Base interactions energy: -197.730 where: short stacking energy: -92.352 Base-Backbone interact. energy: -0.522 local terms energy: -122.617975 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -20.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -254.225032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.225032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.225032 (E_RNA) where: Base-Base interactions energy: -147.905 where: short stacking energy: -73.352 Base-Backbone interact. energy: -1.050 local terms energy: -105.270018 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -11.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -233.850167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.850167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.850167 (E_RNA) where: Base-Base interactions energy: -144.685 where: short stacking energy: -61.299 Base-Backbone interact. energy: 1.646 local terms energy: -90.811366 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -2.950 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: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -533.498597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.498597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.498597 (E_RNA) where: Base-Base interactions energy: -366.576 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.768 local terms energy: -166.153863 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -42.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -478.401533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.401533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.401533 (E_RNA) where: Base-Base interactions energy: -350.917 where: short stacking energy: -150.981 Base-Backbone interact. energy: 4.816 local terms energy: -132.300332 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -452.951129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.951129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.951129 (E_RNA) where: Base-Base interactions energy: -304.309 where: short stacking energy: -136.784 Base-Backbone interact. energy: -0.311 local terms energy: -148.330636 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -407.993956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.993956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.993956 (E_RNA) where: Base-Base interactions energy: -269.481 where: short stacking energy: -123.499 Base-Backbone interact. energy: -0.447 local terms energy: -138.065658 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -36.353 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: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -355.393094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.393094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.393094 (E_RNA) where: Base-Base interactions energy: -230.635 where: short stacking energy: -114.560 Base-Backbone interact. energy: -0.126 local terms energy: -124.632714 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -21.917 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: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -396.488696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.488696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.488696 (E_RNA) where: Base-Base interactions energy: -262.178 where: short stacking energy: -106.055 Base-Backbone interact. energy: -0.194 local terms energy: -134.117531 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -29.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -381.192771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.192771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.192771 (E_RNA) where: Base-Base interactions energy: -266.264 where: short stacking energy: -113.989 Base-Backbone interact. energy: -0.185 local terms energy: -114.743770 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -22.308 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: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -323.846135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.846135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.846135 (E_RNA) where: Base-Base interactions energy: -208.564 where: short stacking energy: -93.716 Base-Backbone interact. energy: 1.897 local terms energy: -117.178538 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -13.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -205.933695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.933695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.933695 (E_RNA) where: Base-Base interactions energy: -104.441 where: short stacking energy: -63.557 Base-Backbone interact. energy: -0.372 local terms energy: -101.120961 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -7.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -227.599943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.599943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.599943 (E_RNA) where: Base-Base interactions energy: -141.448 where: short stacking energy: -46.380 Base-Backbone interact. energy: -0.542 local terms energy: -85.610709 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: 2.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -522.541897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.541897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.541897 (E_RNA) where: Base-Base interactions energy: -365.450 where: short stacking energy: -154.375 Base-Backbone interact. energy: -1.438 local terms energy: -155.654305 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -486.507356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.507356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.507356 (E_RNA) where: Base-Base interactions energy: -337.422 where: short stacking energy: -154.109 Base-Backbone interact. energy: 3.833 local terms energy: -152.918279 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -433.622713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.622713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.622713 (E_RNA) where: Base-Base interactions energy: -284.981 where: short stacking energy: -124.771 Base-Backbone interact. energy: -0.178 local terms energy: -148.463080 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -32.032 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: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -419.875598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.875598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.875598 (E_RNA) where: Base-Base interactions energy: -267.917 where: short stacking energy: -147.489 Base-Backbone interact. energy: -0.484 local terms energy: -151.475263 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -42.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -415.937692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.937692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.937692 (E_RNA) where: Base-Base interactions energy: -290.978 where: short stacking energy: -123.263 Base-Backbone interact. energy: 0.007 local terms energy: -124.967060 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -30.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -349.241626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.241626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.241626 (E_RNA) where: Base-Base interactions energy: -226.372 where: short stacking energy: -100.622 Base-Backbone interact. energy: -0.622 local terms energy: -122.247883 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -18.364 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: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -391.145873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.145873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.145873 (E_RNA) where: Base-Base interactions energy: -260.792 where: short stacking energy: -116.623 Base-Backbone interact. energy: 1.066 local terms energy: -131.420384 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -26.797 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: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -342.435738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.435738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.435738 (E_RNA) where: Base-Base interactions energy: -216.219 where: short stacking energy: -110.226 Base-Backbone interact. energy: -0.110 local terms energy: -126.106551 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -25.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -251.445467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.445467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.445467 (E_RNA) where: Base-Base interactions energy: -142.832 where: short stacking energy: -76.252 Base-Backbone interact. energy: -0.445 local terms energy: -108.167627 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -14.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -146.800739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.800739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.800739 (E_RNA) where: Base-Base interactions energy: -56.710 where: short stacking energy: -56.710 Base-Backbone interact. energy: 0.008 local terms energy: -90.098229 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: 1.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -521.961863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.961863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.961863 (E_RNA) where: Base-Base interactions energy: -364.711 where: short stacking energy: -158.709 Base-Backbone interact. energy: -0.668 local terms energy: -156.583735 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -480.166060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.166060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.166060 (E_RNA) where: Base-Base interactions energy: -332.146 where: short stacking energy: -147.330 Base-Backbone interact. energy: 4.250 local terms energy: -152.270818 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -35.845 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: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -440.816346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.816346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.816346 (E_RNA) where: Base-Base interactions energy: -301.115 where: short stacking energy: -121.119 Base-Backbone interact. energy: -0.910 local terms energy: -138.791632 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -30.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -425.334411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.334411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.334411 (E_RNA) where: Base-Base interactions energy: -274.117 where: short stacking energy: -139.155 Base-Backbone interact. energy: -0.723 local terms energy: -150.495144 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -412.162322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.162322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.162322 (E_RNA) where: Base-Base interactions energy: -285.191 where: short stacking energy: -122.278 Base-Backbone interact. energy: 1.748 local terms energy: -128.718856 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -22.710 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: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -436.759598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.759598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.759598 (E_RNA) where: Base-Base interactions energy: -302.568 where: short stacking energy: -135.674 Base-Backbone interact. energy: -0.893 local terms energy: -133.298500 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -34.522 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: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -324.321474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.321474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.321474 (E_RNA) where: Base-Base interactions energy: -210.860 where: short stacking energy: -105.536 Base-Backbone interact. energy: 0.538 local terms energy: -113.998810 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -237.815834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.815834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.815834 (E_RNA) where: Base-Base interactions energy: -137.583 where: short stacking energy: -82.832 Base-Backbone interact. energy: -0.455 local terms energy: -99.777379 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -6.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -329.905509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.905509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.905509 (E_RNA) where: Base-Base interactions energy: -209.635 where: short stacking energy: -97.382 Base-Backbone interact. energy: -0.281 local terms energy: -119.989337 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -17.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -147.828710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.828710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.828710 (E_RNA) where: Base-Base interactions energy: -64.205 where: short stacking energy: -42.538 Base-Backbone interact. energy: -0.536 local terms energy: -83.087780 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: 1.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -500.939032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.939032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.939032 (E_RNA) where: Base-Base interactions energy: -350.401 where: short stacking energy: -146.282 Base-Backbone interact. energy: 4.267 local terms energy: -154.804987 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -39.761 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: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -490.336501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.336501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.336501 (E_RNA) where: Base-Base interactions energy: -333.791 where: short stacking energy: -141.138 Base-Backbone interact. energy: -0.946 local terms energy: -155.599453 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -448.143010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.143010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.143010 (E_RNA) where: Base-Base interactions energy: -290.026 where: short stacking energy: -160.009 Base-Backbone interact. energy: -1.474 local terms energy: -156.643635 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -43.857 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: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -428.913818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.913818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.913818 (E_RNA) where: Base-Base interactions energy: -286.636 where: short stacking energy: -122.084 Base-Backbone interact. energy: 1.115 local terms energy: -143.393472 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -33.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -439.388785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.388785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.388785 (E_RNA) where: Base-Base interactions energy: -297.136 where: short stacking energy: -134.970 Base-Backbone interact. energy: 0.462 local terms energy: -142.715480 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -395.540902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.540902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.540902 (E_RNA) where: Base-Base interactions energy: -275.518 where: short stacking energy: -118.619 Base-Backbone interact. energy: -0.444 local terms energy: -119.578902 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -23.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -308.492244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.492244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.492244 (E_RNA) where: Base-Base interactions energy: -184.908 where: short stacking energy: -94.624 Base-Backbone interact. energy: -0.455 local terms energy: -123.128997 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -21.787 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: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -297.213489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.213489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.213489 (E_RNA) where: Base-Base interactions energy: -188.283 where: short stacking energy: -90.418 Base-Backbone interact. energy: -0.954 local terms energy: -107.977272 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -16.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -319.317712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.317712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.317712 (E_RNA) where: Base-Base interactions energy: -204.284 where: short stacking energy: -105.664 Base-Backbone interact. energy: -0.234 local terms energy: -114.799726 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -22.677 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: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -171.619219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.619219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.619219 (E_RNA) where: Base-Base interactions energy: -79.764 where: short stacking energy: -55.533 Base-Backbone interact. energy: -0.286 local terms energy: -91.569825 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -6.198 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: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -503.349033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.349033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.349033 (E_RNA) where: Base-Base interactions energy: -349.825 where: short stacking energy: -151.269 Base-Backbone interact. energy: 2.439 local terms energy: -155.962479 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -493.156877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.156877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.156877 (E_RNA) where: Base-Base interactions energy: -341.179 where: short stacking energy: -144.849 Base-Backbone interact. energy: -0.514 local terms energy: -151.463831 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -34.726 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -19.365 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: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -444.219132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.219132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.219132 (E_RNA) where: Base-Base interactions energy: -290.885 where: short stacking energy: -143.196 Base-Backbone interact. energy: -0.368 local terms energy: -152.965683 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -41.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -443.963534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.963534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.963534 (E_RNA) where: Base-Base interactions energy: -303.362 where: short stacking energy: -127.809 Base-Backbone interact. energy: -0.076 local terms energy: -140.525562 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -437.966959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.966959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.966959 (E_RNA) where: Base-Base interactions energy: -301.630 where: short stacking energy: -127.603 Base-Backbone interact. energy: -0.407 local terms energy: -135.930197 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -33.358 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: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -330.936926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.936926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.936926 (E_RNA) where: Base-Base interactions energy: -199.288 where: short stacking energy: -110.433 Base-Backbone interact. energy: -0.627 local terms energy: -131.022394 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -27.898 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: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -405.434260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.434260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.434260 (E_RNA) where: Base-Base interactions energy: -272.160 where: short stacking energy: -124.732 Base-Backbone interact. energy: -0.015 local terms energy: -133.259967 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -32.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -320.997678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.997678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.997678 (E_RNA) where: Base-Base interactions energy: -209.957 where: short stacking energy: -98.307 Base-Backbone interact. energy: -0.109 local terms energy: -110.932468 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -24.695 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: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -261.519149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.519149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.519149 (E_RNA) where: Base-Base interactions energy: -159.570 where: short stacking energy: -79.756 Base-Backbone interact. energy: 0.361 local terms energy: -102.309991 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -14.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -151.478209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.478209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.478209 (E_RNA) where: Base-Base interactions energy: -73.478 where: short stacking energy: -49.918 Base-Backbone interact. energy: 1.721 local terms energy: -79.721162 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -5.544 tors. eta vs tors. theta energy: -0.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -492.220446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.220446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.220446 (E_RNA) where: Base-Base interactions energy: -338.501 where: short stacking energy: -148.330 Base-Backbone interact. energy: 1.680 local terms energy: -155.398792 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -42.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -495.093433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.093433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.093433 (E_RNA) where: Base-Base interactions energy: -344.314 where: short stacking energy: -143.179 Base-Backbone interact. energy: 1.274 local terms energy: -152.053156 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -452.082214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.082214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.082214 (E_RNA) where: Base-Base interactions energy: -307.600 where: short stacking energy: -133.716 Base-Backbone interact. energy: -0.067 local terms energy: -144.414968 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -20.536 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: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -425.183895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.183895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.183895 (E_RNA) where: Base-Base interactions energy: -281.389 where: short stacking energy: -145.384 Base-Backbone interact. energy: 0.824 local terms energy: -144.618511 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -435.384150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.384150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.384150 (E_RNA) where: Base-Base interactions energy: -301.979 where: short stacking energy: -117.195 Base-Backbone interact. energy: 0.758 local terms energy: -134.162980 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -341.353628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.353628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.353628 (E_RNA) where: Base-Base interactions energy: -224.474 where: short stacking energy: -124.768 Base-Backbone interact. energy: -0.031 local terms energy: -116.848428 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -32.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -405.470044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.470044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.470044 (E_RNA) where: Base-Base interactions energy: -275.780 where: short stacking energy: -115.316 Base-Backbone interact. energy: -0.594 local terms energy: -129.096145 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -28.816 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: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -325.878071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.878071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.878071 (E_RNA) where: Base-Base interactions energy: -216.849 where: short stacking energy: -105.521 Base-Backbone interact. energy: 0.394 local terms energy: -109.422315 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -21.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -221.106422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.106422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.106422 (E_RNA) where: Base-Base interactions energy: -112.585 where: short stacking energy: -67.508 Base-Backbone interact. energy: 0.385 local terms energy: -108.907056 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -13.446 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: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -167.300623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.300623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.300623 (E_RNA) where: Base-Base interactions energy: -81.713 where: short stacking energy: -63.197 Base-Backbone interact. energy: -0.276 local terms energy: -85.311332 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -9.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -496.480152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.480152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.480152 (E_RNA) where: Base-Base interactions energy: -342.646 where: short stacking energy: -155.245 Base-Backbone interact. energy: 4.184 local terms energy: -158.017694 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -464.469118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.469118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.469118 (E_RNA) where: Base-Base interactions energy: -311.304 where: short stacking energy: -140.136 Base-Backbone interact. energy: -0.233 local terms energy: -152.931943 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -32.691 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: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -496.810481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.810481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.810481 (E_RNA) where: Base-Base interactions energy: -354.426 where: short stacking energy: -151.653 Base-Backbone interact. energy: -0.914 local terms energy: -141.471389 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -39.729 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: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -441.171931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.171931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.171931 (E_RNA) where: Base-Base interactions energy: -297.885 where: short stacking energy: -122.167 Base-Backbone interact. energy: -0.315 local terms energy: -142.971773 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -403.644492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.644492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.644492 (E_RNA) where: Base-Base interactions energy: -262.517 where: short stacking energy: -146.333 Base-Backbone interact. energy: 2.306 local terms energy: -143.433161 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -393.276516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.276516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.276516 (E_RNA) where: Base-Base interactions energy: -260.234 where: short stacking energy: -104.524 Base-Backbone interact. energy: -0.223 local terms energy: -132.818816 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -16.757 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: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -354.504563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.504563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.504563 (E_RNA) where: Base-Base interactions energy: -222.594 where: short stacking energy: -116.351 Base-Backbone interact. energy: 0.940 local terms energy: -132.850448 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -24.903 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: 55 Temperature: 1.250000 Total energy: -322.240845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.240845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.240845 (E_RNA) where: Base-Base interactions energy: -193.889 where: short stacking energy: -98.020 Base-Backbone interact. energy: -0.154 local terms energy: -128.198199 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -18.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -206.159096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.159096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.159096 (E_RNA) where: Base-Base interactions energy: -117.882 where: short stacking energy: -59.885 Base-Backbone interact. energy: -0.166 local terms energy: -88.111254 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -4.098 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: 55 Temperature: 1.350000 Total energy: -151.146678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.146678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.146678 (E_RNA) where: Base-Base interactions energy: -67.162 where: short stacking energy: -51.259 Base-Backbone interact. energy: -0.417 local terms energy: -83.567198 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -5.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -489.404850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.404850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.404850 (E_RNA) where: Base-Base interactions energy: -330.159 where: short stacking energy: -144.025 Base-Backbone interact. energy: 1.612 local terms energy: -160.857867 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -480.948558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.948558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.948558 (E_RNA) where: Base-Base interactions energy: -339.567 where: short stacking energy: -148.760 Base-Backbone interact. energy: 4.071 local terms energy: -145.453081 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -36.785 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: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -488.575481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.575481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.575481 (E_RNA) where: Base-Base interactions energy: -340.845 where: short stacking energy: -144.472 Base-Backbone interact. energy: -1.117 local terms energy: -146.612929 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -443.327067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.327067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.327067 (E_RNA) where: Base-Base interactions energy: -297.696 where: short stacking energy: -124.517 Base-Backbone interact. energy: -0.125 local terms energy: -145.506015 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -434.006154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.006154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.006154 (E_RNA) where: Base-Base interactions energy: -289.059 where: short stacking energy: -125.946 Base-Backbone interact. energy: -0.279 local terms energy: -144.667528 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -368.432958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.432958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.432958 (E_RNA) where: Base-Base interactions energy: -232.546 where: short stacking energy: -118.383 Base-Backbone interact. energy: -0.422 local terms energy: -135.464686 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -13.038 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: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -337.771627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.771627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.771627 (E_RNA) where: Base-Base interactions energy: -219.158 where: short stacking energy: -116.838 Base-Backbone interact. energy: 1.727 local terms energy: -120.340531 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -28.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -294.155207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.155207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.155207 (E_RNA) where: Base-Base interactions energy: -189.836 where: short stacking energy: -89.305 Base-Backbone interact. energy: -0.132 local terms energy: -104.186727 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -12.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -220.025572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.025572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.025572 (E_RNA) where: Base-Base interactions energy: -123.198 where: short stacking energy: -61.324 Base-Backbone interact. energy: -0.799 local terms energy: -96.028537 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -2.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -144.260912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.260912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.260912 (E_RNA) where: Base-Base interactions energy: -63.272 where: short stacking energy: -34.597 Base-Backbone interact. energy: 0.843 local terms energy: -81.831922 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: 2.503 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: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -478.196849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.196849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.196849 (E_RNA) where: Base-Base interactions energy: -327.296 where: short stacking energy: -141.646 Base-Backbone interact. energy: -0.102 local terms energy: -150.799120 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -43.387 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: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -499.108401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.108401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.108401 (E_RNA) where: Base-Base interactions energy: -355.002 where: short stacking energy: -149.977 Base-Backbone interact. energy: -1.143 local terms energy: -142.963385 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -471.319732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.319732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.319732 (E_RNA) where: Base-Base interactions energy: -326.924 where: short stacking energy: -141.835 Base-Backbone interact. energy: 1.675 local terms energy: -146.071144 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -432.803142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.803142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.803142 (E_RNA) where: Base-Base interactions energy: -300.116 where: short stacking energy: -128.315 Base-Backbone interact. energy: -0.108 local terms energy: -132.579470 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -34.377 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: 57 Temperature: 1.100000 Total energy: -414.484330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.484330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.484330 (E_RNA) where: Base-Base interactions energy: -290.910 where: short stacking energy: -113.189 Base-Backbone interact. energy: -0.755 local terms energy: -122.819092 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -24.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -354.601115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.601115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.601115 (E_RNA) where: Base-Base interactions energy: -230.463 where: short stacking energy: -123.250 Base-Backbone interact. energy: -0.080 local terms energy: -124.058533 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -29.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -368.241064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.241064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.241064 (E_RNA) where: Base-Base interactions energy: -243.548 where: short stacking energy: -111.742 Base-Backbone interact. energy: -0.248 local terms energy: -124.444348 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -27.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -301.748336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.748336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.748336 (E_RNA) where: Base-Base interactions energy: -180.771 where: short stacking energy: -81.094 Base-Backbone interact. energy: -0.555 local terms energy: -120.421888 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -16.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -222.940891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.940891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.940891 (E_RNA) where: Base-Base interactions energy: -111.888 where: short stacking energy: -68.978 Base-Backbone interact. energy: -0.457 local terms energy: -110.596741 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -9.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -213.449232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.449232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.449232 (E_RNA) where: Base-Base interactions energy: -128.533 where: short stacking energy: -72.646 Base-Backbone interact. energy: 1.256 local terms energy: -86.172178 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -4.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -520.265295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.265295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.265295 (E_RNA) where: Base-Base interactions energy: -361.097 where: short stacking energy: -155.347 Base-Backbone interact. energy: -1.058 local terms energy: -158.109927 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -43.316 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: 58 Temperature: 0.950000 Total energy: -465.036101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.036101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.036101 (E_RNA) where: Base-Base interactions energy: -310.205 where: short stacking energy: -140.099 Base-Backbone interact. energy: -0.648 local terms energy: -154.183526 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -444.626818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.626818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.626818 (E_RNA) where: Base-Base interactions energy: -296.615 where: short stacking energy: -141.268 Base-Backbone interact. energy: -0.149 local terms energy: -147.862778 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -38.979 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: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -463.839457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.839457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.839457 (E_RNA) where: Base-Base interactions energy: -326.836 where: short stacking energy: -148.104 Base-Backbone interact. energy: 3.623 local terms energy: -140.625766 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -39.072 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: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -416.939306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.939306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.939306 (E_RNA) where: Base-Base interactions energy: -279.674 where: short stacking energy: -127.737 Base-Backbone interact. energy: -0.222 local terms energy: -137.043217 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -19.496 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: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -363.385455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.385455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.385455 (E_RNA) where: Base-Base interactions energy: -237.012 where: short stacking energy: -103.212 Base-Backbone interact. energy: 0.214 local terms energy: -126.587186 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -28.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -353.347941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.347941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.347941 (E_RNA) where: Base-Base interactions energy: -248.113 where: short stacking energy: -100.885 Base-Backbone interact. energy: 0.983 local terms energy: -106.217137 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -23.051 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: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -255.810728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.810728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.810728 (E_RNA) where: Base-Base interactions energy: -149.879 where: short stacking energy: -91.365 Base-Backbone interact. energy: -0.103 local terms energy: -105.827988 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -13.531 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: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -208.292748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.292748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.292748 (E_RNA) where: Base-Base interactions energy: -98.913 where: short stacking energy: -60.021 Base-Backbone interact. energy: 0.079 local terms energy: -109.459222 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -5.915 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: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -193.812909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.812909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.812909 (E_RNA) where: Base-Base interactions energy: -103.013 where: short stacking energy: -66.275 Base-Backbone interact. energy: 0.909 local terms energy: -91.708006 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -0.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -519.600503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.600503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.600503 (E_RNA) where: Base-Base interactions energy: -367.982 where: short stacking energy: -154.811 Base-Backbone interact. energy: 0.318 local terms energy: -151.937083 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -41.000 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: 59 Temperature: 0.950000 Total energy: -449.233459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.233459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.233459 (E_RNA) where: Base-Base interactions energy: -298.297 where: short stacking energy: -140.546 Base-Backbone interact. energy: -1.540 local terms energy: -149.396500 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -36.807 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: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -441.372079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.372079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.372079 (E_RNA) where: Base-Base interactions energy: -302.707 where: short stacking energy: -132.224 Base-Backbone interact. energy: -0.247 local terms energy: -138.417562 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -30.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -468.364104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.364104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.364104 (E_RNA) where: Base-Base interactions energy: -335.906 where: short stacking energy: -141.776 Base-Backbone interact. energy: 2.863 local terms energy: -135.320419 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -37.644 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: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -415.451394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.451394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.451394 (E_RNA) where: Base-Base interactions energy: -284.030 where: short stacking energy: -117.528 Base-Backbone interact. energy: -0.280 local terms energy: -131.141110 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -378.468812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.468812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.468812 (E_RNA) where: Base-Base interactions energy: -251.747 where: short stacking energy: -114.716 Base-Backbone interact. energy: 0.723 local terms energy: -127.444469 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -24.903 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: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -346.678706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.678706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.678706 (E_RNA) where: Base-Base interactions energy: -222.622 where: short stacking energy: -108.408 Base-Backbone interact. energy: 0.485 local terms energy: -124.541797 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -29.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -209.635561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.635561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.635561 (E_RNA) where: Base-Base interactions energy: -100.352 where: short stacking energy: -52.864 Base-Backbone interact. energy: -0.208 local terms energy: -109.075851 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -15.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -277.402556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.402556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.402556 (E_RNA) where: Base-Base interactions energy: -165.103 where: short stacking energy: -76.538 Base-Backbone interact. energy: -1.154 local terms energy: -111.146152 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -12.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -202.661072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.661072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.661072 (E_RNA) where: Base-Base interactions energy: -113.789 where: short stacking energy: -69.070 Base-Backbone interact. energy: -0.324 local terms energy: -88.548247 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -7.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -520.451137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.451137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.451137 (E_RNA) where: Base-Base interactions energy: -370.514 where: short stacking energy: -150.130 Base-Backbone interact. energy: -0.505 local terms energy: -149.431577 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -456.323012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.323012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.323012 (E_RNA) where: Base-Base interactions energy: -305.924 where: short stacking energy: -137.797 Base-Backbone interact. energy: 2.357 local terms energy: -152.755487 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -21.982 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: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -471.385543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.385543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.385543 (E_RNA) where: Base-Base interactions energy: -332.395 where: short stacking energy: -156.407 Base-Backbone interact. energy: 4.977 local terms energy: -143.967183 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -450.353866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.353866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.353866 (E_RNA) where: Base-Base interactions energy: -302.244 where: short stacking energy: -138.932 Base-Backbone interact. energy: -0.780 local terms energy: -147.330612 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -412.910863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.910863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.910863 (E_RNA) where: Base-Base interactions energy: -288.310 where: short stacking energy: -117.405 Base-Backbone interact. energy: 1.307 local terms energy: -125.908082 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -31.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -373.024579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.024579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.024579 (E_RNA) where: Base-Base interactions energy: -237.481 where: short stacking energy: -113.261 Base-Backbone interact. energy: -0.930 local terms energy: -134.612863 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -366.808305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.808305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.808305 (E_RNA) where: Base-Base interactions energy: -242.806 where: short stacking energy: -103.960 Base-Backbone interact. energy: -0.799 local terms energy: -123.203393 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -22.558 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: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -166.372957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.372957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.372957 (E_RNA) where: Base-Base interactions energy: -68.072 where: short stacking energy: -61.764 Base-Backbone interact. energy: -0.902 local terms energy: -97.398360 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -3.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -263.168634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.168634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.168634 (E_RNA) where: Base-Base interactions energy: -165.263 where: short stacking energy: -68.408 Base-Backbone interact. energy: -0.249 local terms energy: -97.657163 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -3.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -169.047193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.047193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.047193 (E_RNA) where: Base-Base interactions energy: -63.082 where: short stacking energy: -41.083 Base-Backbone interact. energy: 0.725 local terms energy: -106.689887 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -10.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -524.279003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.279003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.279003 (E_RNA) where: Base-Base interactions energy: -364.999 where: short stacking energy: -150.771 Base-Backbone interact. energy: -1.384 local terms energy: -157.895705 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -43.761 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: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -470.296847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.296847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.296847 (E_RNA) where: Base-Base interactions energy: -317.653 where: short stacking energy: -148.927 Base-Backbone interact. energy: -0.661 local terms energy: -151.983244 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -36.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -461.887323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.887323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.887323 (E_RNA) where: Base-Base interactions energy: -310.248 where: short stacking energy: -143.751 Base-Backbone interact. energy: 2.898 local terms energy: -154.536948 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -36.152 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: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -430.218710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.218710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.218710 (E_RNA) where: Base-Base interactions energy: -281.556 where: short stacking energy: -110.403 Base-Backbone interact. energy: -0.921 local terms energy: -147.742343 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -35.028 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -28.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -431.907709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.907709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.907709 (E_RNA) where: Base-Base interactions energy: -292.304 where: short stacking energy: -122.975 Base-Backbone interact. energy: -0.204 local terms energy: -139.400339 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -28.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -360.737548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.737548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.737548 (E_RNA) where: Base-Base interactions energy: -235.733 where: short stacking energy: -109.422 Base-Backbone interact. energy: 0.011 local terms energy: -125.016015 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -28.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -359.829811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.829811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.829811 (E_RNA) where: Base-Base interactions energy: -224.255 where: short stacking energy: -97.761 Base-Backbone interact. energy: -0.722 local terms energy: -134.852216 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -25.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -281.529518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.529518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.529518 (E_RNA) where: Base-Base interactions energy: -182.978 where: short stacking energy: -91.267 Base-Backbone interact. energy: -0.299 local terms energy: -98.253245 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -20.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -168.265628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.265628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.265628 (E_RNA) where: Base-Base interactions energy: -64.392 where: short stacking energy: -62.695 Base-Backbone interact. energy: -0.213 local terms energy: -103.660753 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -0.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -160.513146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.513146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.513146 (E_RNA) where: Base-Base interactions energy: -57.339 where: short stacking energy: -56.738 Base-Backbone interact. energy: 0.643 local terms energy: -103.817046 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -2.333 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: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -529.122316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.122316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.122316 (E_RNA) where: Base-Base interactions energy: -385.732 where: short stacking energy: -152.782 Base-Backbone interact. energy: -0.669 local terms energy: -142.721327 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -469.231241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.231241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.231241 (E_RNA) where: Base-Base interactions energy: -309.587 where: short stacking energy: -129.553 Base-Backbone interact. energy: -0.306 local terms energy: -159.337631 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -34.004 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: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -455.009048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.009048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.009048 (E_RNA) where: Base-Base interactions energy: -310.464 where: short stacking energy: -142.182 Base-Backbone interact. energy: 2.712 local terms energy: -147.256839 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -446.482285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.482285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.482285 (E_RNA) where: Base-Base interactions energy: -305.977 where: short stacking energy: -121.101 Base-Backbone interact. energy: -0.631 local terms energy: -139.874555 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -30.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -395.030330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.030330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.030330 (E_RNA) where: Base-Base interactions energy: -259.126 where: short stacking energy: -121.940 Base-Backbone interact. energy: -1.055 local terms energy: -134.849488 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -29.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -416.764866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.764866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.764866 (E_RNA) where: Base-Base interactions energy: -283.762 where: short stacking energy: -125.192 Base-Backbone interact. energy: -0.187 local terms energy: -132.816029 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -29.875 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: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -338.081244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.081244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.081244 (E_RNA) where: Base-Base interactions energy: -229.222 where: short stacking energy: -99.952 Base-Backbone interact. energy: 2.639 local terms energy: -111.498021 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -20.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -314.168035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.168035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.168035 (E_RNA) where: Base-Base interactions energy: -198.868 where: short stacking energy: -84.417 Base-Backbone interact. energy: -0.235 local terms energy: -115.065727 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -16.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -157.939062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.939062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.939062 (E_RNA) where: Base-Base interactions energy: -62.634 where: short stacking energy: -58.621 Base-Backbone interact. energy: 1.201 local terms energy: -96.505880 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -5.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -143.755456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.755456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.755456 (E_RNA) where: Base-Base interactions energy: -58.612 where: short stacking energy: -36.003 Base-Backbone interact. energy: -0.745 local terms energy: -84.398433 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: 0.444 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: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -529.647880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.647880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.647880 (E_RNA) where: Base-Base interactions energy: -386.856 where: short stacking energy: -149.148 Base-Backbone interact. energy: -1.395 local terms energy: -141.396748 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -475.185442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.185442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.185442 (E_RNA) where: Base-Base interactions energy: -333.231 where: short stacking energy: -160.543 Base-Backbone interact. energy: 3.093 local terms energy: -145.047087 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -460.298957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.298957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.298957 (E_RNA) where: Base-Base interactions energy: -306.481 where: short stacking energy: -138.498 Base-Backbone interact. energy: -1.253 local terms energy: -152.564794 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -432.283694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.283694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.283694 (E_RNA) where: Base-Base interactions energy: -285.233 where: short stacking energy: -121.294 Base-Backbone interact. energy: -0.439 local terms energy: -146.611239 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -32.771 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: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -421.533691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.533691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.533691 (E_RNA) where: Base-Base interactions energy: -289.950 where: short stacking energy: -132.692 Base-Backbone interact. energy: -0.732 local terms energy: -130.851919 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -26.255 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: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -416.346040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.346040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.346040 (E_RNA) where: Base-Base interactions energy: -285.016 where: short stacking energy: -114.354 Base-Backbone interact. energy: -0.026 local terms energy: -131.304281 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -27.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -335.928441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.928441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.928441 (E_RNA) where: Base-Base interactions energy: -213.371 where: short stacking energy: -97.819 Base-Backbone interact. energy: -0.281 local terms energy: -122.276497 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -18.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -309.959259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.959259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.959259 (E_RNA) where: Base-Base interactions energy: -194.832 where: short stacking energy: -102.082 Base-Backbone interact. energy: -0.211 local terms energy: -114.916053 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -24.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -208.693716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.693716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.693716 (E_RNA) where: Base-Base interactions energy: -120.915 where: short stacking energy: -70.025 Base-Backbone interact. energy: -0.302 local terms energy: -87.477493 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -4.381 tors. eta vs tors. theta energy: -14.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -167.265565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.265565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.265565 (E_RNA) where: Base-Base interactions energy: -62.043 where: short stacking energy: -46.677 Base-Backbone interact. energy: 1.762 local terms energy: -106.984219 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -11.398 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: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -518.520016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.520016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.520016 (E_RNA) where: Base-Base interactions energy: -364.543 where: short stacking energy: -149.103 Base-Backbone interact. energy: -1.635 local terms energy: -152.342027 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -478.514296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.514296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.514296 (E_RNA) where: Base-Base interactions energy: -328.336 where: short stacking energy: -148.178 Base-Backbone interact. energy: 3.735 local terms energy: -153.913106 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -452.924856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.924856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.924856 (E_RNA) where: Base-Base interactions energy: -303.563 where: short stacking energy: -139.408 Base-Backbone interact. energy: -0.191 local terms energy: -149.171672 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -443.696211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.696211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.696211 (E_RNA) where: Base-Base interactions energy: -305.188 where: short stacking energy: -129.357 Base-Backbone interact. energy: 3.417 local terms energy: -141.925337 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -34.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -422.078939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.078939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.078939 (E_RNA) where: Base-Base interactions energy: -284.874 where: short stacking energy: -130.413 Base-Backbone interact. energy: -0.373 local terms energy: -136.831743 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -32.811 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: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -417.382096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.382096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.382096 (E_RNA) where: Base-Base interactions energy: -288.342 where: short stacking energy: -136.169 Base-Backbone interact. energy: -1.342 local terms energy: -127.698423 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -16.782 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: 64 Temperature: 1.200000 Total energy: -332.000756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.000756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.000756 (E_RNA) where: Base-Base interactions energy: -206.872 where: short stacking energy: -95.477 Base-Backbone interact. energy: 0.308 local terms energy: -125.437409 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -20.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -323.267392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.267392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.267392 (E_RNA) where: Base-Base interactions energy: -223.656 where: short stacking energy: -98.836 Base-Backbone interact. energy: -0.806 local terms energy: -98.804690 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -20.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -204.662909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.662909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.662909 (E_RNA) where: Base-Base interactions energy: -99.627 where: short stacking energy: -55.794 Base-Backbone interact. energy: -0.587 local terms energy: -104.448784 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -5.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -155.738113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.738113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.738113 (E_RNA) where: Base-Base interactions energy: -71.128 where: short stacking energy: -71.128 Base-Backbone interact. energy: -0.172 local terms energy: -84.437736 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -8.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -528.785732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.785732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.785732 (E_RNA) where: Base-Base interactions energy: -368.759 where: short stacking energy: -144.026 Base-Backbone interact. energy: -1.652 local terms energy: -158.374544 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -34.601 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: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -480.901029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.901029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.901029 (E_RNA) where: Base-Base interactions energy: -337.333 where: short stacking energy: -149.456 Base-Backbone interact. energy: 3.874 local terms energy: -147.442389 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -467.389547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.389547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.389547 (E_RNA) where: Base-Base interactions energy: -327.180 where: short stacking energy: -136.177 Base-Backbone interact. energy: -1.618 local terms energy: -138.591670 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -33.452 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: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -425.387578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.387578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.387578 (E_RNA) where: Base-Base interactions energy: -301.901 where: short stacking energy: -125.495 Base-Backbone interact. energy: 0.569 local terms energy: -124.055783 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -26.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -422.686912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.686912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.686912 (E_RNA) where: Base-Base interactions energy: -284.352 where: short stacking energy: -133.359 Base-Backbone interact. energy: -0.365 local terms energy: -137.970364 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -32.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -436.428756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.428756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.428756 (E_RNA) where: Base-Base interactions energy: -293.595 where: short stacking energy: -140.670 Base-Backbone interact. energy: -1.565 local terms energy: -141.268752 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -353.943733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.943733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.943733 (E_RNA) where: Base-Base interactions energy: -218.298 where: short stacking energy: -105.787 Base-Backbone interact. energy: -1.187 local terms energy: -134.458142 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -27.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -331.498940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.498940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.498940 (E_RNA) where: Base-Base interactions energy: -211.666 where: short stacking energy: -98.544 Base-Backbone interact. energy: 0.276 local terms energy: -120.108932 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -18.376 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: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -160.551160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.551160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.551160 (E_RNA) where: Base-Base interactions energy: -47.191 where: short stacking energy: -47.191 Base-Backbone interact. energy: 0.117 local terms energy: -113.476409 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -6.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -183.828270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.828270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.828270 (E_RNA) where: Base-Base interactions energy: -85.246 where: short stacking energy: -46.969 Base-Backbone interact. energy: -0.693 local terms energy: -97.889710 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -5.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -525.625472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.625472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.625472 (E_RNA) where: Base-Base interactions energy: -375.180 where: short stacking energy: -153.152 Base-Backbone interact. energy: -0.884 local terms energy: -149.561637 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -21.380 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: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -486.379944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.379944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.379944 (E_RNA) where: Base-Base interactions energy: -340.213 where: short stacking energy: -141.606 Base-Backbone interact. energy: 4.199 local terms energy: -150.365192 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -434.593105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.593105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.593105 (E_RNA) where: Base-Base interactions energy: -301.123 where: short stacking energy: -134.552 Base-Backbone interact. energy: -0.324 local terms energy: -133.145580 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -31.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -440.905567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.905567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.905567 (E_RNA) where: Base-Base interactions energy: -302.338 where: short stacking energy: -138.698 Base-Backbone interact. energy: 1.633 local terms energy: -140.200383 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -415.470022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.470022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.470022 (E_RNA) where: Base-Base interactions energy: -276.432 where: short stacking energy: -134.973 Base-Backbone interact. energy: 0.071 local terms energy: -139.108875 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -30.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -438.176792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.176792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.176792 (E_RNA) where: Base-Base interactions energy: -295.176 where: short stacking energy: -138.164 Base-Backbone interact. energy: 0.019 local terms energy: -143.019345 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -325.861706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.861706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.861706 (E_RNA) where: Base-Base interactions energy: -207.773 where: short stacking energy: -105.622 Base-Backbone interact. energy: -0.265 local terms energy: -117.823052 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -22.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -311.566948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.566948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.566948 (E_RNA) where: Base-Base interactions energy: -218.382 where: short stacking energy: -89.553 Base-Backbone interact. energy: -0.343 local terms energy: -92.842262 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: 0.921 tors. eta vs tors. theta energy: -22.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -225.552118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.552118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.552118 (E_RNA) where: Base-Base interactions energy: -115.708 where: short stacking energy: -64.831 Base-Backbone interact. energy: 0.390 local terms energy: -110.234463 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -8.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -179.024680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.024680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.024680 (E_RNA) where: Base-Base interactions energy: -79.552 where: short stacking energy: -56.544 Base-Backbone interact. energy: -0.593 local terms energy: -98.879130 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -0.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -516.318228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.318228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.318228 (E_RNA) where: Base-Base interactions energy: -368.446 where: short stacking energy: -154.368 Base-Backbone interact. energy: 1.159 local terms energy: -149.031264 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -454.888061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.888061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.888061 (E_RNA) where: Base-Base interactions energy: -308.660 where: short stacking energy: -137.991 Base-Backbone interact. energy: -0.811 local terms energy: -145.417046 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -31.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -480.264936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.264936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.264936 (E_RNA) where: Base-Base interactions energy: -329.121 where: short stacking energy: -152.279 Base-Backbone interact. energy: 3.072 local terms energy: -154.215878 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -39.978 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: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -450.134030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.134030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.134030 (E_RNA) where: Base-Base interactions energy: -303.530 where: short stacking energy: -133.510 Base-Backbone interact. energy: -0.616 local terms energy: -145.987982 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -407.217014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.217014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.217014 (E_RNA) where: Base-Base interactions energy: -286.265 where: short stacking energy: -126.654 Base-Backbone interact. energy: -0.953 local terms energy: -119.999593 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -32.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -341.492154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.492154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.492154 (E_RNA) where: Base-Base interactions energy: -225.711 where: short stacking energy: -116.877 Base-Backbone interact. energy: 0.598 local terms energy: -116.379557 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -30.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -407.774043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.774043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.774043 (E_RNA) where: Base-Base interactions energy: -277.626 where: short stacking energy: -124.936 Base-Backbone interact. energy: 1.819 local terms energy: -131.967089 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -34.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -315.190797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.190797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.190797 (E_RNA) where: Base-Base interactions energy: -211.479 where: short stacking energy: -94.250 Base-Backbone interact. energy: 1.656 local terms energy: -105.368704 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -18.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -208.539990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.539990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.539990 (E_RNA) where: Base-Base interactions energy: -112.596 where: short stacking energy: -62.742 Base-Backbone interact. energy: -0.111 local terms energy: -95.832559 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -2.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -193.147087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.147087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.147087 (E_RNA) where: Base-Base interactions energy: -99.877 where: short stacking energy: -59.522 Base-Backbone interact. energy: -0.228 local terms energy: -93.041832 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -7.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -516.690563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.690563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.690563 (E_RNA) where: Base-Base interactions energy: -360.806 where: short stacking energy: -146.823 Base-Backbone interact. energy: -0.384 local terms energy: -155.500190 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -455.669907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.669907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.669907 (E_RNA) where: Base-Base interactions energy: -312.900 where: short stacking energy: -142.527 Base-Backbone interact. energy: -0.121 local terms energy: -142.649404 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -470.001567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.001567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.001567 (E_RNA) where: Base-Base interactions energy: -326.223 where: short stacking energy: -136.206 Base-Backbone interact. energy: 2.568 local terms energy: -146.346402 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -449.627497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.627497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.627497 (E_RNA) where: Base-Base interactions energy: -318.917 where: short stacking energy: -131.815 Base-Backbone interact. energy: -0.983 local terms energy: -129.727501 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -28.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -413.589174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.589174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.589174 (E_RNA) where: Base-Base interactions energy: -281.175 where: short stacking energy: -117.494 Base-Backbone interact. energy: -0.588 local terms energy: -131.826790 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -25.027 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: 68 Temperature: 1.150000 Total energy: -360.995976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.995976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.995976 (E_RNA) where: Base-Base interactions energy: -241.323 where: short stacking energy: -112.234 Base-Backbone interact. energy: -0.529 local terms energy: -119.143612 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -27.320 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: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -398.061975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.061975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.061975 (E_RNA) where: Base-Base interactions energy: -260.808 where: short stacking energy: -118.626 Base-Backbone interact. energy: -0.310 local terms energy: -136.944270 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -32.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -315.510930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.510930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.510930 (E_RNA) where: Base-Base interactions energy: -181.241 where: short stacking energy: -87.154 Base-Backbone interact. energy: 0.281 local terms energy: -134.550513 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -18.408 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: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -172.518336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.518336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.518336 (E_RNA) where: Base-Base interactions energy: -96.299 where: short stacking energy: -49.937 Base-Backbone interact. energy: -1.495 local terms energy: -74.724214 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -5.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -195.038612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.038612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.038612 (E_RNA) where: Base-Base interactions energy: -102.195 where: short stacking energy: -60.773 Base-Backbone interact. energy: -0.065 local terms energy: -92.779026 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -9.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -522.197895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.197895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.197895 (E_RNA) where: Base-Base interactions energy: -375.507 where: short stacking energy: -157.658 Base-Backbone interact. energy: -0.804 local terms energy: -145.887109 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -485.037381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.037381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.037381 (E_RNA) where: Base-Base interactions energy: -330.980 where: short stacking energy: -136.744 Base-Backbone interact. energy: 5.174 local terms energy: -159.231208 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -33.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -470.832813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.832813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.832813 (E_RNA) where: Base-Base interactions energy: -324.526 where: short stacking energy: -140.430 Base-Backbone interact. energy: -0.484 local terms energy: -145.822410 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -448.687780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.687780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.687780 (E_RNA) where: Base-Base interactions energy: -305.471 where: short stacking energy: -142.163 Base-Backbone interact. energy: -0.642 local terms energy: -142.574480 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -39.006 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: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -424.998130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.998130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.998130 (E_RNA) where: Base-Base interactions energy: -282.522 where: short stacking energy: -124.211 Base-Backbone interact. energy: -0.665 local terms energy: -141.811226 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -34.754 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: 69 Temperature: 1.150000 Total energy: -395.883112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.883112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.883112 (E_RNA) where: Base-Base interactions energy: -268.876 where: short stacking energy: -121.711 Base-Backbone interact. energy: 0.264 local terms energy: -127.271059 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -352.699742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.699742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.699742 (E_RNA) where: Base-Base interactions energy: -227.750 where: short stacking energy: -118.279 Base-Backbone interact. energy: 0.819 local terms energy: -125.769149 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -30.824 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: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -313.943749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.943749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.943749 (E_RNA) where: Base-Base interactions energy: -193.423 where: short stacking energy: -90.817 Base-Backbone interact. energy: -0.623 local terms energy: -119.897734 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -16.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -200.408289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.408289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.408289 (E_RNA) where: Base-Base interactions energy: -102.508 where: short stacking energy: -62.476 Base-Backbone interact. energy: 0.036 local terms energy: -97.937256 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -6.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -187.484201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.484201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.484201 (E_RNA) where: Base-Base interactions energy: -96.287 where: short stacking energy: -52.757 Base-Backbone interact. energy: 0.129 local terms energy: -91.326131 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -2.062 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: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -521.221338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.221338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.221338 (E_RNA) where: Base-Base interactions energy: -366.980 where: short stacking energy: -161.509 Base-Backbone interact. energy: -1.360 local terms energy: -152.881718 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -40.834 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: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -486.328296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.328296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.328296 (E_RNA) where: Base-Base interactions energy: -345.667 where: short stacking energy: -142.030 Base-Backbone interact. energy: 3.371 local terms energy: -144.032642 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -32.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -473.889825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.889825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.889825 (E_RNA) where: Base-Base interactions energy: -327.688 where: short stacking energy: -140.159 Base-Backbone interact. energy: -0.026 local terms energy: -146.176144 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -35.580 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: 70 Temperature: 1.050000 Total energy: -445.618448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.618448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.618448 (E_RNA) where: Base-Base interactions energy: -298.113 where: short stacking energy: -132.251 Base-Backbone interact. energy: -1.051 local terms energy: -146.454326 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -36.721 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: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -412.703588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.703588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.703588 (E_RNA) where: Base-Base interactions energy: -282.210 where: short stacking energy: -126.241 Base-Backbone interact. energy: -0.351 local terms energy: -130.143198 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -28.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -409.534799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.534799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.534799 (E_RNA) where: Base-Base interactions energy: -276.180 where: short stacking energy: -124.044 Base-Backbone interact. energy: 0.025 local terms energy: -133.379029 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -33.563 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: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -332.614410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.614410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.614410 (E_RNA) where: Base-Base interactions energy: -212.305 where: short stacking energy: -98.897 Base-Backbone interact. energy: -0.670 local terms energy: -119.639483 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -25.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -341.234617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.234617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.234617 (E_RNA) where: Base-Base interactions energy: -228.512 where: short stacking energy: -94.258 Base-Backbone interact. energy: -0.389 local terms energy: -112.332981 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -22.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -245.146394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.146394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.146394 (E_RNA) where: Base-Base interactions energy: -132.061 where: short stacking energy: -77.556 Base-Backbone interact. energy: -0.968 local terms energy: -112.117822 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -11.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -193.364867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.364867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.364867 (E_RNA) where: Base-Base interactions energy: -100.527 where: short stacking energy: -46.352 Base-Backbone interact. energy: -0.247 local terms energy: -92.591830 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: 4.138 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: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -513.013395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.013395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.013395 (E_RNA) where: Base-Base interactions energy: -366.097 where: short stacking energy: -160.510 Base-Backbone interact. energy: -0.302 local terms energy: -146.615016 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -501.786252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.786252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.786252 (E_RNA) where: Base-Base interactions energy: -347.956 where: short stacking energy: -147.431 Base-Backbone interact. energy: -0.539 local terms energy: -153.290846 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -467.989445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.989445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.989445 (E_RNA) where: Base-Base interactions energy: -315.022 where: short stacking energy: -141.289 Base-Backbone interact. energy: 2.504 local terms energy: -155.470850 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -447.573294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.573294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.573294 (E_RNA) where: Base-Base interactions energy: -309.224 where: short stacking energy: -139.243 Base-Backbone interact. energy: -0.266 local terms energy: -138.083131 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -32.786 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: 71 Temperature: 1.100000 Total energy: -434.100315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.100315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.100315 (E_RNA) where: Base-Base interactions energy: -289.128 where: short stacking energy: -129.569 Base-Backbone interact. energy: -0.103 local terms energy: -144.868698 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -33.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -370.423002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.423002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.423002 (E_RNA) where: Base-Base interactions energy: -253.869 where: short stacking energy: -113.560 Base-Backbone interact. energy: -1.363 local terms energy: -115.191356 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -19.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -337.192822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.192822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.192822 (E_RNA) where: Base-Base interactions energy: -217.250 where: short stacking energy: -101.539 Base-Backbone interact. energy: -1.155 local terms energy: -118.788402 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -22.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -357.685010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.685010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.685010 (E_RNA) where: Base-Base interactions energy: -238.321 where: short stacking energy: -116.119 Base-Backbone interact. energy: -1.906 local terms energy: -117.457404 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -25.587 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: 71 Temperature: 1.300000 Total energy: -222.029925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.029925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.029925 (E_RNA) where: Base-Base interactions energy: -120.848 where: short stacking energy: -65.103 Base-Backbone interact. energy: -0.712 local terms energy: -100.469793 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -12.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -221.438341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.438341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.438341 (E_RNA) where: Base-Base interactions energy: -129.489 where: short stacking energy: -69.440 Base-Backbone interact. energy: -0.724 local terms energy: -91.225264 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -11.875 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: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -532.342182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.342182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.342182 (E_RNA) where: Base-Base interactions energy: -374.973 where: short stacking energy: -155.827 Base-Backbone interact. energy: -1.000 local terms energy: -156.368913 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -43.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -470.175115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.175115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.175115 (E_RNA) where: Base-Base interactions energy: -322.360 where: short stacking energy: -129.515 Base-Backbone interact. energy: -0.454 local terms energy: -147.361703 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -32.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -476.272663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.272663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.272663 (E_RNA) where: Base-Base interactions energy: -331.527 where: short stacking energy: -151.516 Base-Backbone interact. energy: 3.519 local terms energy: -148.264325 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -454.755323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.755323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.755323 (E_RNA) where: Base-Base interactions energy: -308.115 where: short stacking energy: -137.126 Base-Backbone interact. energy: -0.066 local terms energy: -146.574510 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -32.743 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: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -402.814576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.814576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.814576 (E_RNA) where: Base-Base interactions energy: -271.490 where: short stacking energy: -117.675 Base-Backbone interact. energy: 0.673 local terms energy: -131.997683 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -28.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -410.718418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.718418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.718418 (E_RNA) where: Base-Base interactions energy: -288.198 where: short stacking energy: -121.895 Base-Backbone interact. energy: -0.390 local terms energy: -122.130795 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -25.536 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: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -318.125725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.125725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.125725 (E_RNA) where: Base-Base interactions energy: -211.330 where: short stacking energy: -90.572 Base-Backbone interact. energy: 0.055 local terms energy: -106.850843 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -14.368 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: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -305.570353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.570353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.570353 (E_RNA) where: Base-Base interactions energy: -191.348 where: short stacking energy: -78.065 Base-Backbone interact. energy: -0.200 local terms energy: -114.022163 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -10.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -246.716930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.716930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.716930 (E_RNA) where: Base-Base interactions energy: -142.451 where: short stacking energy: -77.752 Base-Backbone interact. energy: -0.810 local terms energy: -103.455977 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -14.474 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: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -214.191434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.191434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.191434 (E_RNA) where: Base-Base interactions energy: -114.733 where: short stacking energy: -69.396 Base-Backbone interact. energy: 0.080 local terms energy: -99.538411 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -9.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -517.114964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.114964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.114964 (E_RNA) where: Base-Base interactions energy: -363.949 where: short stacking energy: -154.888 Base-Backbone interact. energy: -0.354 local terms energy: -152.811579 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -32.697 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: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -458.173163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.173163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.173163 (E_RNA) where: Base-Base interactions energy: -306.929 where: short stacking energy: -122.189 Base-Backbone interact. energy: -0.303 local terms energy: -150.941257 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -28.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -464.471199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.471199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.471199 (E_RNA) where: Base-Base interactions energy: -319.786 where: short stacking energy: -142.293 Base-Backbone interact. energy: 4.248 local terms energy: -148.933741 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -453.246336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.246336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.246336 (E_RNA) where: Base-Base interactions energy: -311.324 where: short stacking energy: -145.608 Base-Backbone interact. energy: -2.002 local terms energy: -139.919872 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -431.175286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.175286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.175286 (E_RNA) where: Base-Base interactions energy: -298.611 where: short stacking energy: -130.430 Base-Backbone interact. energy: -0.264 local terms energy: -132.299916 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -33.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -392.927029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.927029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.927029 (E_RNA) where: Base-Base interactions energy: -266.540 where: short stacking energy: -120.909 Base-Backbone interact. energy: -0.695 local terms energy: -125.692688 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: -30.434 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: 73 Temperature: 1.200000 Total energy: -334.828752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.828752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.828752 (E_RNA) where: Base-Base interactions energy: -215.255 where: short stacking energy: -105.593 Base-Backbone interact. energy: 0.669 local terms energy: -120.243266 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -23.107 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: 73 Temperature: 1.250000 Total energy: -299.269147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.269147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.269147 (E_RNA) where: Base-Base interactions energy: -182.095 where: short stacking energy: -91.871 Base-Backbone interact. energy: -1.161 local terms energy: -116.012763 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -22.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -205.736672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.736672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.736672 (E_RNA) where: Base-Base interactions energy: -105.638 where: short stacking energy: -58.280 Base-Backbone interact. energy: -2.139 local terms energy: -97.959804 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -4.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -209.058991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.058991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.058991 (E_RNA) where: Base-Base interactions energy: -99.115 where: short stacking energy: -56.028 Base-Backbone interact. energy: -0.671 local terms energy: -109.273657 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -8.044 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: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -519.810382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.810382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.810382 (E_RNA) where: Base-Base interactions energy: -358.051 where: short stacking energy: -148.412 Base-Backbone interact. energy: -1.022 local terms energy: -160.737739 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -463.848272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.848272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.848272 (E_RNA) where: Base-Base interactions energy: -315.047 where: short stacking energy: -128.112 Base-Backbone interact. energy: -0.495 local terms energy: -148.306320 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -32.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -473.072780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.072780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.072780 (E_RNA) where: Base-Base interactions energy: -329.644 where: short stacking energy: -147.384 Base-Backbone interact. energy: 1.111 local terms energy: -144.539262 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -453.016374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.016374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.016374 (E_RNA) where: Base-Base interactions energy: -311.599 where: short stacking energy: -143.271 Base-Backbone interact. energy: -0.731 local terms energy: -140.686422 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -407.695900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.695900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.695900 (E_RNA) where: Base-Base interactions energy: -270.797 where: short stacking energy: -122.188 Base-Backbone interact. energy: -0.198 local terms energy: -136.701089 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -28.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -415.797432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.797432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.797432 (E_RNA) where: Base-Base interactions energy: -285.086 where: short stacking energy: -114.058 Base-Backbone interact. energy: -1.035 local terms energy: -129.675985 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -25.490 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: 74 Temperature: 1.200000 Total energy: -352.835411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.835411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.835411 (E_RNA) where: Base-Base interactions energy: -216.637 where: short stacking energy: -97.253 Base-Backbone interact. energy: 0.055 local terms energy: -136.253551 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -22.644 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: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -293.160261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.160261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.160261 (E_RNA) where: Base-Base interactions energy: -182.645 where: short stacking energy: -89.635 Base-Backbone interact. energy: 2.237 local terms energy: -112.752395 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -13.895 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: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -234.475371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.475371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.475371 (E_RNA) where: Base-Base interactions energy: -133.987 where: short stacking energy: -84.844 Base-Backbone interact. energy: -0.622 local terms energy: -99.867178 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -10.299 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: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -210.866757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.866757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.866757 (E_RNA) where: Base-Base interactions energy: -132.792 where: short stacking energy: -76.157 Base-Backbone interact. energy: -0.635 local terms energy: -77.440304 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -5.208 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: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -534.839731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.839731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.839731 (E_RNA) where: Base-Base interactions energy: -374.268 where: short stacking energy: -149.783 Base-Backbone interact. energy: -1.042 local terms energy: -159.529857 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -483.109160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.109160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.109160 (E_RNA) where: Base-Base interactions energy: -336.588 where: short stacking energy: -151.501 Base-Backbone interact. energy: 0.359 local terms energy: -146.879519 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -466.124877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.124877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.124877 (E_RNA) where: Base-Base interactions energy: -318.828 where: short stacking energy: -131.660 Base-Backbone interact. energy: -0.275 local terms energy: -147.021797 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -451.962539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.962539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.962539 (E_RNA) where: Base-Base interactions energy: -304.005 where: short stacking energy: -120.696 Base-Backbone interact. energy: -0.023 local terms energy: -147.934498 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -389.502187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.502187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.502187 (E_RNA) where: Base-Base interactions energy: -264.462 where: short stacking energy: -107.402 Base-Backbone interact. energy: -0.608 local terms energy: -124.431627 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -29.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -405.264879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.264879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.264879 (E_RNA) where: Base-Base interactions energy: -280.345 where: short stacking energy: -120.003 Base-Backbone interact. energy: -0.297 local terms energy: -124.622803 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -16.256 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: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -357.347356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.347356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.347356 (E_RNA) where: Base-Base interactions energy: -224.992 where: short stacking energy: -102.165 Base-Backbone interact. energy: -0.089 local terms energy: -132.266920 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -24.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -256.235139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.235139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.235139 (E_RNA) where: Base-Base interactions energy: -145.640 where: short stacking energy: -73.713 Base-Backbone interact. energy: -0.408 local terms energy: -110.187296 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -7.456 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: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -311.740935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.740935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.740935 (E_RNA) where: Base-Base interactions energy: -200.187 where: short stacking energy: -87.261 Base-Backbone interact. energy: -0.118 local terms energy: -111.436726 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -17.961 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: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -208.845847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.845847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.845847 (E_RNA) where: Base-Base interactions energy: -111.003 where: short stacking energy: -67.928 Base-Backbone interact. energy: -0.317 local terms energy: -97.525216 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -12.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -514.389384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.389384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.389384 (E_RNA) where: Base-Base interactions energy: -364.179 where: short stacking energy: -135.502 Base-Backbone interact. energy: -0.057 local terms energy: -150.153083 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -33.006 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: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -475.100695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.100695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.100695 (E_RNA) where: Base-Base interactions energy: -328.816 where: short stacking energy: -153.291 Base-Backbone interact. energy: 3.463 local terms energy: -149.747919 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -436.386175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.386175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.386175 (E_RNA) where: Base-Base interactions energy: -300.130 where: short stacking energy: -127.635 Base-Backbone interact. energy: -0.552 local terms energy: -135.704500 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -30.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -448.059603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.059603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.059603 (E_RNA) where: Base-Base interactions energy: -311.302 where: short stacking energy: -139.157 Base-Backbone interact. energy: -0.012 local terms energy: -136.746175 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -34.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -422.129746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.129746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.129746 (E_RNA) where: Base-Base interactions energy: -300.019 where: short stacking energy: -114.181 Base-Backbone interact. energy: -0.750 local terms energy: -121.361290 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -30.269 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: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -398.567588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.567588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.567588 (E_RNA) where: Base-Base interactions energy: -272.256 where: short stacking energy: -124.604 Base-Backbone interact. energy: -0.332 local terms energy: -125.980286 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -32.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -290.963898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.963898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.963898 (E_RNA) where: Base-Base interactions energy: -163.953 where: short stacking energy: -88.004 Base-Backbone interact. energy: -0.376 local terms energy: -126.635443 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -19.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -305.811606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.811606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.811606 (E_RNA) where: Base-Base interactions energy: -192.108 where: short stacking energy: -75.053 Base-Backbone interact. energy: 0.531 local terms energy: -114.234771 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -16.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -275.272582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.272582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.272582 (E_RNA) where: Base-Base interactions energy: -166.501 where: short stacking energy: -81.122 Base-Backbone interact. energy: -0.217 local terms energy: -108.554154 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -10.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -195.599056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.599056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.599056 (E_RNA) where: Base-Base interactions energy: -112.489 where: short stacking energy: -52.271 Base-Backbone interact. energy: 3.078 local terms energy: -86.187802 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -1.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -527.345782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.345782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.345782 (E_RNA) where: Base-Base interactions energy: -371.181 where: short stacking energy: -145.853 Base-Backbone interact. energy: -0.905 local terms energy: -155.259216 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -38.033 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: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -488.738838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.738838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.738838 (E_RNA) where: Base-Base interactions energy: -344.721 where: short stacking energy: -154.134 Base-Backbone interact. energy: 4.082 local terms energy: -148.099248 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -19.855 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: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -457.018462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.018462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.018462 (E_RNA) where: Base-Base interactions energy: -300.588 where: short stacking energy: -136.144 Base-Backbone interact. energy: 0.274 local terms energy: -156.704793 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -36.961 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: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -461.468195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.468195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.468195 (E_RNA) where: Base-Base interactions energy: -306.996 where: short stacking energy: -125.876 Base-Backbone interact. energy: -0.241 local terms energy: -154.231331 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -428.665796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.665796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.665796 (E_RNA) where: Base-Base interactions energy: -302.586 where: short stacking energy: -150.001 Base-Backbone interact. energy: -0.563 local terms energy: -125.516592 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -403.023778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.023778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.023778 (E_RNA) where: Base-Base interactions energy: -265.062 where: short stacking energy: -116.304 Base-Backbone interact. energy: -0.204 local terms energy: -137.756944 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -301.538929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.538929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.538929 (E_RNA) where: Base-Base interactions energy: -183.026 where: short stacking energy: -79.396 Base-Backbone interact. energy: -2.007 local terms energy: -116.505903 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -12.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -285.204615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.204615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.204615 (E_RNA) where: Base-Base interactions energy: -172.201 where: short stacking energy: -71.231 Base-Backbone interact. energy: -0.484 local terms energy: -112.519111 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -5.630 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: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -293.129545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.129545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.129545 (E_RNA) where: Base-Base interactions energy: -175.142 where: short stacking energy: -95.743 Base-Backbone interact. energy: -0.638 local terms energy: -117.349497 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -18.557 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: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -217.630456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.630456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.630456 (E_RNA) where: Base-Base interactions energy: -113.691 where: short stacking energy: -66.441 Base-Backbone interact. energy: -0.333 local terms energy: -103.606243 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -6.256 tors. eta vs tors. theta energy: -12.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -492.508556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.508556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.508556 (E_RNA) where: Base-Base interactions energy: -339.000 where: short stacking energy: -145.139 Base-Backbone interact. energy: 3.075 local terms energy: -156.583112 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -39.412 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: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -496.423057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.423057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.423057 (E_RNA) where: Base-Base interactions energy: -342.976 where: short stacking energy: -142.016 Base-Backbone interact. energy: -1.679 local terms energy: -151.768785 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -34.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -468.869368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.869368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.869368 (E_RNA) where: Base-Base interactions energy: -318.163 where: short stacking energy: -143.085 Base-Backbone interact. energy: -1.315 local terms energy: -149.391141 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -40.022 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: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -443.100096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.100096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.100096 (E_RNA) where: Base-Base interactions energy: -302.768 where: short stacking energy: -128.430 Base-Backbone interact. energy: -0.212 local terms energy: -140.120420 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -34.746 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: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -406.432066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.432066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.432066 (E_RNA) where: Base-Base interactions energy: -276.431 where: short stacking energy: -115.497 Base-Backbone interact. energy: -1.120 local terms energy: -128.881714 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -23.877 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: 78 Temperature: 1.150000 Total energy: -399.763698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.763698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.763698 (E_RNA) where: Base-Base interactions energy: -265.397 where: short stacking energy: -120.537 Base-Backbone interact. energy: -0.488 local terms energy: -133.879279 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -29.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -323.108326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.108326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.108326 (E_RNA) where: Base-Base interactions energy: -210.397 where: short stacking energy: -91.808 Base-Backbone interact. energy: 0.374 local terms energy: -113.085751 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -20.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -307.424307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.424307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.424307 (E_RNA) where: Base-Base interactions energy: -192.434 where: short stacking energy: -78.472 Base-Backbone interact. energy: 1.987 local terms energy: -116.977337 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -14.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -268.617349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.617349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.617349 (E_RNA) where: Base-Base interactions energy: -159.156 where: short stacking energy: -82.447 Base-Backbone interact. energy: -1.533 local terms energy: -107.928717 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -12.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -202.608171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.608171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.608171 (E_RNA) where: Base-Base interactions energy: -102.708 where: short stacking energy: -65.213 Base-Backbone interact. energy: 1.498 local terms energy: -101.398623 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -7.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -511.901928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.901928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.901928 (E_RNA) where: Base-Base interactions energy: -356.863 where: short stacking energy: -152.703 Base-Backbone interact. energy: 1.469 local terms energy: -156.507490 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -38.398 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: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -517.278230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.278230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.278230 (E_RNA) where: Base-Base interactions energy: -360.995 where: short stacking energy: -141.207 Base-Backbone interact. energy: -0.033 local terms energy: -156.250643 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -470.216754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.216754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.216754 (E_RNA) where: Base-Base interactions energy: -319.448 where: short stacking energy: -143.924 Base-Backbone interact. energy: 0.638 local terms energy: -151.407496 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -41.224 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: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -443.707632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.707632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.707632 (E_RNA) where: Base-Base interactions energy: -293.912 where: short stacking energy: -129.656 Base-Backbone interact. energy: -0.178 local terms energy: -149.618091 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -34.680 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: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -419.133634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.133634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.133634 (E_RNA) where: Base-Base interactions energy: -274.296 where: short stacking energy: -132.786 Base-Backbone interact. energy: 2.297 local terms energy: -147.135217 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -36.407 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: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -411.618127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.618127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.618127 (E_RNA) where: Base-Base interactions energy: -283.882 where: short stacking energy: -119.349 Base-Backbone interact. energy: -0.363 local terms energy: -127.373094 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -18.758 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: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -353.659047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.659047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.659047 (E_RNA) where: Base-Base interactions energy: -237.551 where: short stacking energy: -117.059 Base-Backbone interact. energy: -0.082 local terms energy: -116.026670 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -26.692 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: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -333.741666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.741666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.741666 (E_RNA) where: Base-Base interactions energy: -220.225 where: short stacking energy: -93.069 Base-Backbone interact. energy: -0.230 local terms energy: -113.286989 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -18.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -212.252168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.252168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.252168 (E_RNA) where: Base-Base interactions energy: -114.039 where: short stacking energy: -60.915 Base-Backbone interact. energy: 1.479 local terms energy: -99.692845 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -9.637 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: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -205.792961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.792961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.792961 (E_RNA) where: Base-Base interactions energy: -130.336 where: short stacking energy: -64.774 Base-Backbone interact. energy: 2.603 local terms energy: -78.060165 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -9.023 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: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -529.155609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.155609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.155609 (E_RNA) where: Base-Base interactions energy: -371.524 where: short stacking energy: -152.819 Base-Backbone interact. energy: -0.681 local terms energy: -156.950407 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -476.836801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.836801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.836801 (E_RNA) where: Base-Base interactions energy: -326.090 where: short stacking energy: -148.165 Base-Backbone interact. energy: 2.474 local terms energy: -153.220638 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -463.525144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.525144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.525144 (E_RNA) where: Base-Base interactions energy: -318.874 where: short stacking energy: -142.768 Base-Backbone interact. energy: -0.455 local terms energy: -144.195783 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -42.402 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: 80 Temperature: 1.050000 Total energy: -456.255704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.255704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.255704 (E_RNA) where: Base-Base interactions energy: -306.507 where: short stacking energy: -134.297 Base-Backbone interact. energy: -1.553 local terms energy: -148.195523 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -40.937 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: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -410.618771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.618771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.618771 (E_RNA) where: Base-Base interactions energy: -279.542 where: short stacking energy: -120.244 Base-Backbone interact. energy: 1.051 local terms energy: -132.127028 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -30.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -371.438206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.438206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.438206 (E_RNA) where: Base-Base interactions energy: -245.876 where: short stacking energy: -104.220 Base-Backbone interact. energy: -0.863 local terms energy: -124.698604 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -22.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -370.490504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.490504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.490504 (E_RNA) where: Base-Base interactions energy: -262.179 where: short stacking energy: -113.758 Base-Backbone interact. energy: -0.211 local terms energy: -108.100130 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -23.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -347.264019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.264019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.264019 (E_RNA) where: Base-Base interactions energy: -233.513 where: short stacking energy: -101.116 Base-Backbone interact. energy: -0.168 local terms energy: -113.583543 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -16.464 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: 80 Temperature: 1.300000 Total energy: -258.907902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.907902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.907902 (E_RNA) where: Base-Base interactions energy: -166.181 where: short stacking energy: -86.972 Base-Backbone interact. energy: -0.117 local terms energy: -92.610426 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -5.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -203.330349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.330349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.330349 (E_RNA) where: Base-Base interactions energy: -113.700 where: short stacking energy: -65.928 Base-Backbone interact. energy: 1.667 local terms energy: -91.297155 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -7.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -523.006077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.006077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.006077 (E_RNA) where: Base-Base interactions energy: -373.966 where: short stacking energy: -150.159 Base-Backbone interact. energy: -1.129 local terms energy: -147.910899 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -39.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -476.647163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.647163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.647163 (E_RNA) where: Base-Base interactions energy: -325.824 where: short stacking energy: -144.146 Base-Backbone interact. energy: 3.458 local terms energy: -154.281964 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -466.557094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.557094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.557094 (E_RNA) where: Base-Base interactions energy: -308.493 where: short stacking energy: -132.316 Base-Backbone interact. energy: -0.441 local terms energy: -157.623035 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -42.250 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: 81 Temperature: 1.050000 Total energy: -439.025765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.025765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.025765 (E_RNA) where: Base-Base interactions energy: -293.372 where: short stacking energy: -120.626 Base-Backbone interact. energy: -0.406 local terms energy: -145.248315 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -27.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -441.072532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.072532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.072532 (E_RNA) where: Base-Base interactions energy: -310.013 where: short stacking energy: -127.994 Base-Backbone interact. energy: -3.064 local terms energy: -127.995739 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -31.067 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: 81 Temperature: 1.150000 Total energy: -402.444332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.444332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.444332 (E_RNA) where: Base-Base interactions energy: -256.242 where: short stacking energy: -123.657 Base-Backbone interact. energy: -0.331 local terms energy: -145.872049 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -34.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -374.049437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.049437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.049437 (E_RNA) where: Base-Base interactions energy: -257.237 where: short stacking energy: -113.085 Base-Backbone interact. energy: -0.199 local terms energy: -116.612951 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -24.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -332.406748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.406748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.406748 (E_RNA) where: Base-Base interactions energy: -220.702 where: short stacking energy: -94.916 Base-Backbone interact. energy: -0.033 local terms energy: -111.671978 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -20.615 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: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -255.094351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.094351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.094351 (E_RNA) where: Base-Base interactions energy: -137.090 where: short stacking energy: -76.085 Base-Backbone interact. energy: -0.860 local terms energy: -117.144263 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -14.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -179.834323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.834323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.834323 (E_RNA) where: Base-Base interactions energy: -88.937 where: short stacking energy: -54.271 Base-Backbone interact. energy: 1.010 local terms energy: -91.907465 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -6.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -518.789051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.789051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.789051 (E_RNA) where: Base-Base interactions energy: -364.943 where: short stacking energy: -153.769 Base-Backbone interact. energy: -0.466 local terms energy: -153.380429 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -39.078 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: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -471.771016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.771016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.771016 (E_RNA) where: Base-Base interactions energy: -326.358 where: short stacking energy: -154.765 Base-Backbone interact. energy: 4.387 local terms energy: -149.800313 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -480.266591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.266591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.266591 (E_RNA) where: Base-Base interactions energy: -324.303 where: short stacking energy: -143.316 Base-Backbone interact. energy: -0.341 local terms energy: -155.621736 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -424.279350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.279350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.279350 (E_RNA) where: Base-Base interactions energy: -278.010 where: short stacking energy: -115.533 Base-Backbone interact. energy: -0.631 local terms energy: -145.639084 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -31.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -447.702343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.702343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.702343 (E_RNA) where: Base-Base interactions energy: -308.201 where: short stacking energy: -131.235 Base-Backbone interact. energy: -0.297 local terms energy: -139.203990 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -414.360096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.360096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.360096 (E_RNA) where: Base-Base interactions energy: -290.322 where: short stacking energy: -128.118 Base-Backbone interact. energy: 0.196 local terms energy: -124.234135 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -30.442 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: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -389.583432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.583432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.583432 (E_RNA) where: Base-Base interactions energy: -260.518 where: short stacking energy: -125.629 Base-Backbone interact. energy: -0.576 local terms energy: -128.490331 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -29.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -329.627186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.627186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.627186 (E_RNA) where: Base-Base interactions energy: -218.564 where: short stacking energy: -96.825 Base-Backbone interact. energy: 2.727 local terms energy: -113.790528 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -197.000316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.000316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.000316 (E_RNA) where: Base-Base interactions energy: -102.741 where: short stacking energy: -56.933 Base-Backbone interact. energy: 0.979 local terms energy: -95.237960 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -2.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -232.594956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.594956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.594956 (E_RNA) where: Base-Base interactions energy: -134.470 where: short stacking energy: -71.189 Base-Backbone interact. energy: 1.917 local terms energy: -100.041668 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -2.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -520.391962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.391962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.391962 (E_RNA) where: Base-Base interactions energy: -376.383 where: short stacking energy: -151.835 Base-Backbone interact. energy: -0.583 local terms energy: -143.425738 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -32.408 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: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -463.112734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.112734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.112734 (E_RNA) where: Base-Base interactions energy: -313.248 where: short stacking energy: -143.037 Base-Backbone interact. energy: 1.746 local terms energy: -151.611460 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -17.187 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: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -470.455006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.455006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.455006 (E_RNA) where: Base-Base interactions energy: -334.252 where: short stacking energy: -151.511 Base-Backbone interact. energy: 3.861 local terms energy: -140.064261 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -430.914915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.914915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.914915 (E_RNA) where: Base-Base interactions energy: -294.555 where: short stacking energy: -125.893 Base-Backbone interact. energy: 0.481 local terms energy: -136.840366 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -416.932971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.932971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.932971 (E_RNA) where: Base-Base interactions energy: -284.035 where: short stacking energy: -124.274 Base-Backbone interact. energy: 0.540 local terms energy: -133.437277 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -393.233317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.233317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.233317 (E_RNA) where: Base-Base interactions energy: -267.987 where: short stacking energy: -122.679 Base-Backbone interact. energy: -0.967 local terms energy: -124.279821 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -29.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -375.925811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.925811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.925811 (E_RNA) where: Base-Base interactions energy: -249.316 where: short stacking energy: -109.740 Base-Backbone interact. energy: -0.084 local terms energy: -126.525510 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -26.047 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: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -341.558841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.558841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.558841 (E_RNA) where: Base-Base interactions energy: -222.651 where: short stacking energy: -94.170 Base-Backbone interact. energy: 1.050 local terms energy: -119.957936 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -23.447 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: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -239.710379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.710379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.710379 (E_RNA) where: Base-Base interactions energy: -124.585 where: short stacking energy: -84.313 Base-Backbone interact. energy: -1.005 local terms energy: -114.119841 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -15.076 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: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -230.474901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.474901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.474901 (E_RNA) where: Base-Base interactions energy: -138.236 where: short stacking energy: -62.534 Base-Backbone interact. energy: -0.328 local terms energy: -91.911073 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -6.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -523.278825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.278825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.278825 (E_RNA) where: Base-Base interactions energy: -367.507 where: short stacking energy: -146.811 Base-Backbone interact. energy: -0.604 local terms energy: -155.168226 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -19.960 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: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -455.133205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.133205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.133205 (E_RNA) where: Base-Base interactions energy: -297.808 where: short stacking energy: -142.908 Base-Backbone interact. energy: 2.588 local terms energy: -159.912809 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -42.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -495.657407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.657407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.657407 (E_RNA) where: Base-Base interactions energy: -335.312 where: short stacking energy: -144.393 Base-Backbone interact. energy: 4.459 local terms energy: -164.804932 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -40.771 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: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -469.183677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.183677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.183677 (E_RNA) where: Base-Base interactions energy: -317.045 where: short stacking energy: -130.911 Base-Backbone interact. energy: -0.318 local terms energy: -151.821202 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -440.190932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.190932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.190932 (E_RNA) where: Base-Base interactions energy: -298.465 where: short stacking energy: -131.631 Base-Backbone interact. energy: -0.807 local terms energy: -140.919178 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -34.668 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: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -394.441695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.441695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.441695 (E_RNA) where: Base-Base interactions energy: -261.894 where: short stacking energy: -116.693 Base-Backbone interact. energy: -0.400 local terms energy: -132.147775 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -22.364 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: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -334.037307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.037307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.037307 (E_RNA) where: Base-Base interactions energy: -213.115 where: short stacking energy: -88.357 Base-Backbone interact. energy: -0.594 local terms energy: -120.328164 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -20.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -377.366419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.366419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.366419 (E_RNA) where: Base-Base interactions energy: -257.851 where: short stacking energy: -118.216 Base-Backbone interact. energy: 1.120 local terms energy: -120.635531 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -22.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -256.722625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.722625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.722625 (E_RNA) where: Base-Base interactions energy: -130.977 where: short stacking energy: -68.913 Base-Backbone interact. energy: -0.382 local terms energy: -125.362929 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -19.806 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: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -189.762137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.762137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.762137 (E_RNA) where: Base-Base interactions energy: -95.378 where: short stacking energy: -57.185 Base-Backbone interact. energy: -0.535 local terms energy: -93.849106 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -2.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -523.878103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.878103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.878103 (E_RNA) where: Base-Base interactions energy: -352.642 where: short stacking energy: -145.903 Base-Backbone interact. energy: 1.020 local terms energy: -172.256342 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -35.772 flat angles C4'-P-C4' energy: -38.243 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -480.478726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.478726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.478726 (E_RNA) where: Base-Base interactions energy: -341.847 where: short stacking energy: -151.588 Base-Backbone interact. energy: 4.079 local terms energy: -142.710749 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -32.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -468.496322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.496322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.496322 (E_RNA) where: Base-Base interactions energy: -331.688 where: short stacking energy: -144.660 Base-Backbone interact. energy: 1.710 local terms energy: -138.517665 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -426.480596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.480596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.480596 (E_RNA) where: Base-Base interactions energy: -293.739 where: short stacking energy: -124.330 Base-Backbone interact. energy: 1.815 local terms energy: -134.556131 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -413.731143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.731143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.731143 (E_RNA) where: Base-Base interactions energy: -267.311 where: short stacking energy: -116.120 Base-Backbone interact. energy: -0.202 local terms energy: -146.217948 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -33.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -414.325827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.325827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.325827 (E_RNA) where: Base-Base interactions energy: -286.643 where: short stacking energy: -119.607 Base-Backbone interact. energy: -0.926 local terms energy: -126.757002 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -338.738281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.738281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.738281 (E_RNA) where: Base-Base interactions energy: -226.096 where: short stacking energy: -97.615 Base-Backbone interact. energy: -0.181 local terms energy: -112.461224 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -19.989 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: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -385.816372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.816372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.816372 (E_RNA) where: Base-Base interactions energy: -266.779 where: short stacking energy: -110.499 Base-Backbone interact. energy: 2.129 local terms energy: -121.165948 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -21.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -293.271385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.271385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.271385 (E_RNA) where: Base-Base interactions energy: -177.804 where: short stacking energy: -94.347 Base-Backbone interact. energy: -0.380 local terms energy: -115.086737 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -13.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -206.681058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.681058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.681058 (E_RNA) where: Base-Base interactions energy: -104.474 where: short stacking energy: -76.478 Base-Backbone interact. energy: -0.386 local terms energy: -101.820617 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -17.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -514.290148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.290148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.290148 (E_RNA) where: Base-Base interactions energy: -362.090 where: short stacking energy: -146.889 Base-Backbone interact. energy: -0.259 local terms energy: -151.940741 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -16.380 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: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -486.327172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.327172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.327172 (E_RNA) where: Base-Base interactions energy: -343.540 where: short stacking energy: -151.405 Base-Backbone interact. energy: 2.169 local terms energy: -144.956441 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -470.432902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.432902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.432902 (E_RNA) where: Base-Base interactions energy: -314.773 where: short stacking energy: -147.868 Base-Backbone interact. energy: -1.011 local terms energy: -154.649416 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -41.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -441.441163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.441163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.441163 (E_RNA) where: Base-Base interactions energy: -308.682 where: short stacking energy: -115.969 Base-Backbone interact. energy: 0.332 local terms energy: -133.091121 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -423.942125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.942125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.942125 (E_RNA) where: Base-Base interactions energy: -289.753 where: short stacking energy: -121.632 Base-Backbone interact. energy: -1.055 local terms energy: -133.134122 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -27.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -409.281121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.281121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.281121 (E_RNA) where: Base-Base interactions energy: -277.782 where: short stacking energy: -123.640 Base-Backbone interact. energy: -0.653 local terms energy: -130.846521 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -33.566 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: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -355.589681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.589681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.589681 (E_RNA) where: Base-Base interactions energy: -227.864 where: short stacking energy: -112.963 Base-Backbone interact. energy: 0.184 local terms energy: -127.909842 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -26.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -370.272078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.272078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.272078 (E_RNA) where: Base-Base interactions energy: -236.756 where: short stacking energy: -112.683 Base-Backbone interact. energy: 0.337 local terms energy: -133.853450 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -29.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -259.058705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.058705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.058705 (E_RNA) where: Base-Base interactions energy: -160.889 where: short stacking energy: -89.627 Base-Backbone interact. energy: 1.497 local terms energy: -99.667326 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -12.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -180.159011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.159011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.159011 (E_RNA) where: Base-Base interactions energy: -95.702 where: short stacking energy: -53.822 Base-Backbone interact. energy: -0.354 local terms energy: -84.103010 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -3.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -516.922406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.922406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.922406 (E_RNA) where: Base-Base interactions energy: -356.448 where: short stacking energy: -143.703 Base-Backbone interact. energy: -1.365 local terms energy: -159.108653 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -484.721933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.721933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.721933 (E_RNA) where: Base-Base interactions energy: -343.493 where: short stacking energy: -146.628 Base-Backbone interact. energy: 3.687 local terms energy: -144.915951 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -464.096676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.096676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.096676 (E_RNA) where: Base-Base interactions energy: -314.832 where: short stacking energy: -140.514 Base-Backbone interact. energy: -0.079 local terms energy: -149.186605 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -435.139956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.139956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.139956 (E_RNA) where: Base-Base interactions energy: -278.212 where: short stacking energy: -130.265 Base-Backbone interact. energy: 0.224 local terms energy: -157.152574 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -37.383 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: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -432.482930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.482930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.482930 (E_RNA) where: Base-Base interactions energy: -302.900 where: short stacking energy: -115.192 Base-Backbone interact. energy: 0.958 local terms energy: -130.541450 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -13.846 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: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -405.305780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.305780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.305780 (E_RNA) where: Base-Base interactions energy: -276.142 where: short stacking energy: -116.401 Base-Backbone interact. energy: -0.117 local terms energy: -129.046787 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -29.700 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: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -361.109350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.109350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.109350 (E_RNA) where: Base-Base interactions energy: -252.671 where: short stacking energy: -113.973 Base-Backbone interact. energy: 0.445 local terms energy: -108.882524 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -26.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -338.230965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.230965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.230965 (E_RNA) where: Base-Base interactions energy: -220.045 where: short stacking energy: -103.341 Base-Backbone interact. energy: -0.053 local terms energy: -118.133206 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -17.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -268.424248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.424248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.424248 (E_RNA) where: Base-Base interactions energy: -169.777 where: short stacking energy: -85.758 Base-Backbone interact. energy: 1.886 local terms energy: -100.533995 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -19.506 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: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -214.994171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.994171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.994171 (E_RNA) where: Base-Base interactions energy: -116.646 where: short stacking energy: -60.392 Base-Backbone interact. energy: -0.412 local terms energy: -97.935997 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -7.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -528.712335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.712335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.712335 (E_RNA) where: Base-Base interactions energy: -367.507 where: short stacking energy: -160.916 Base-Backbone interact. energy: -1.191 local terms energy: -160.014061 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -44.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -494.541789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.541789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.541789 (E_RNA) where: Base-Base interactions energy: -341.441 where: short stacking energy: -152.330 Base-Backbone interact. energy: 3.030 local terms energy: -156.130282 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -36.990 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: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -445.158122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.158122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.158122 (E_RNA) where: Base-Base interactions energy: -303.570 where: short stacking energy: -140.040 Base-Backbone interact. energy: -0.128 local terms energy: -141.460041 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -460.204951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.204951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.204951 (E_RNA) where: Base-Base interactions energy: -303.100 where: short stacking energy: -137.103 Base-Backbone interact. energy: -1.189 local terms energy: -155.915434 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -423.311909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.311909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.311909 (E_RNA) where: Base-Base interactions energy: -287.058 where: short stacking energy: -125.259 Base-Backbone interact. energy: 0.063 local terms energy: -136.316902 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -30.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -400.670938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.670938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.670938 (E_RNA) where: Base-Base interactions energy: -269.524 where: short stacking energy: -109.210 Base-Backbone interact. energy: -0.243 local terms energy: -130.904023 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -30.056 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: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -399.817225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.817225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.817225 (E_RNA) where: Base-Base interactions energy: -263.519 where: short stacking energy: -119.014 Base-Backbone interact. energy: -0.175 local terms energy: -136.123896 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -27.610 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: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -356.071529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.071529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.071529 (E_RNA) where: Base-Base interactions energy: -229.560 where: short stacking energy: -97.679 Base-Backbone interact. energy: -0.332 local terms energy: -126.179133 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -22.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -261.676590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.676590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.676590 (E_RNA) where: Base-Base interactions energy: -156.606 where: short stacking energy: -82.668 Base-Backbone interact. energy: -0.106 local terms energy: -104.965415 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -21.699 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: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -210.419322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.419322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.419322 (E_RNA) where: Base-Base interactions energy: -115.678 where: short stacking energy: -62.198 Base-Backbone interact. energy: 0.618 local terms energy: -95.359495 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -10.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -512.109217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.109217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.109217 (E_RNA) where: Base-Base interactions energy: -356.506 where: short stacking energy: -158.172 Base-Backbone interact. energy: -0.418 local terms energy: -155.185171 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -482.124445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.124445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.124445 (E_RNA) where: Base-Base interactions energy: -334.317 where: short stacking energy: -150.818 Base-Backbone interact. energy: 2.763 local terms energy: -150.570334 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -443.701108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.701108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.701108 (E_RNA) where: Base-Base interactions energy: -297.489 where: short stacking energy: -130.570 Base-Backbone interact. energy: -0.246 local terms energy: -145.966260 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -32.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -450.427217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.427217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.427217 (E_RNA) where: Base-Base interactions energy: -308.129 where: short stacking energy: -152.707 Base-Backbone interact. energy: -0.524 local terms energy: -141.774316 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -442.722634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.722634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.722634 (E_RNA) where: Base-Base interactions energy: -291.221 where: short stacking energy: -131.329 Base-Backbone interact. energy: -0.656 local terms energy: -150.846436 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -30.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -364.106177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.106177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.106177 (E_RNA) where: Base-Base interactions energy: -234.974 where: short stacking energy: -118.618 Base-Backbone interact. energy: -0.012 local terms energy: -129.120170 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -370.112248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.112248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.112248 (E_RNA) where: Base-Base interactions energy: -242.106 where: short stacking energy: -116.106 Base-Backbone interact. energy: 0.643 local terms energy: -128.649123 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -26.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -319.711417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.711417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.711417 (E_RNA) where: Base-Base interactions energy: -207.920 where: short stacking energy: -95.890 Base-Backbone interact. energy: -0.275 local terms energy: -111.516431 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -8.962 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: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -261.235525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.235525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.235525 (E_RNA) where: Base-Base interactions energy: -153.427 where: short stacking energy: -73.488 Base-Backbone interact. energy: -0.263 local terms energy: -107.546107 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -17.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -230.293132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.293132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.293132 (E_RNA) where: Base-Base interactions energy: -124.671 where: short stacking energy: -74.618 Base-Backbone interact. energy: -0.821 local terms energy: -104.800983 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -9.530 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: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -517.623286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.623286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.623286 (E_RNA) where: Base-Base interactions energy: -357.097 where: short stacking energy: -155.239 Base-Backbone interact. energy: -0.614 local terms energy: -159.912708 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -483.134910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.134910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.134910 (E_RNA) where: Base-Base interactions energy: -331.553 where: short stacking energy: -161.080 Base-Backbone interact. energy: 4.468 local terms energy: -156.049874 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -484.305929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.305929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.305929 (E_RNA) where: Base-Base interactions energy: -330.605 where: short stacking energy: -146.070 Base-Backbone interact. energy: -0.861 local terms energy: -152.840065 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -39.172 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: 90 Temperature: 1.050000 Total energy: -425.952183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.952183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.952183 (E_RNA) where: Base-Base interactions energy: -282.944 where: short stacking energy: -123.002 Base-Backbone interact. energy: 0.033 local terms energy: -143.041021 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -21.384 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: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -419.111532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.111532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.111532 (E_RNA) where: Base-Base interactions energy: -287.174 where: short stacking energy: -134.427 Base-Backbone interact. energy: -0.819 local terms energy: -131.117955 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -32.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -375.816195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.816195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.816195 (E_RNA) where: Base-Base interactions energy: -254.331 where: short stacking energy: -111.496 Base-Backbone interact. energy: -0.613 local terms energy: -120.871967 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -25.116 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: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -381.528540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.528540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.528540 (E_RNA) where: Base-Base interactions energy: -254.633 where: short stacking energy: -124.437 Base-Backbone interact. energy: -0.938 local terms energy: -125.957867 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -365.754387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.754387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.754387 (E_RNA) where: Base-Base interactions energy: -253.206 where: short stacking energy: -101.569 Base-Backbone interact. energy: -0.994 local terms energy: -111.554030 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -18.871 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: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -272.712545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.712545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.712545 (E_RNA) where: Base-Base interactions energy: -156.960 where: short stacking energy: -89.786 Base-Backbone interact. energy: 1.268 local terms energy: -117.021037 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -21.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -204.189158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.189158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.189158 (E_RNA) where: Base-Base interactions energy: -115.086 where: short stacking energy: -65.770 Base-Backbone interact. energy: -0.187 local terms energy: -88.916337 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -522.061570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.061570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.061570 (E_RNA) where: Base-Base interactions energy: -377.690 where: short stacking energy: -160.257 Base-Backbone interact. energy: -1.060 local terms energy: -143.311981 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -40.463 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: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -484.349205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.349205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.349205 (E_RNA) where: Base-Base interactions energy: -328.604 where: short stacking energy: -142.849 Base-Backbone interact. energy: 6.794 local terms energy: -162.538789 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -37.210 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: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -474.602091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.602091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.602091 (E_RNA) where: Base-Base interactions energy: -321.733 where: short stacking energy: -152.625 Base-Backbone interact. energy: 0.908 local terms energy: -153.777380 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -34.444 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -41.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -436.969693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.969693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.969693 (E_RNA) where: Base-Base interactions energy: -299.399 where: short stacking energy: -134.119 Base-Backbone interact. energy: -1.530 local terms energy: -136.041363 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -35.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -407.281626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.281626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.281626 (E_RNA) where: Base-Base interactions energy: -284.988 where: short stacking energy: -119.067 Base-Backbone interact. energy: 0.014 local terms energy: -122.308067 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -370.082535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.082535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.082535 (E_RNA) where: Base-Base interactions energy: -231.421 where: short stacking energy: -107.614 Base-Backbone interact. energy: -0.887 local terms energy: -137.774680 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -18.980 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: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -331.223025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.223025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.223025 (E_RNA) where: Base-Base interactions energy: -222.626 where: short stacking energy: -91.065 Base-Backbone interact. energy: -0.515 local terms energy: -108.082301 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -17.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -351.762565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.762565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.762565 (E_RNA) where: Base-Base interactions energy: -241.391 where: short stacking energy: -103.965 Base-Backbone interact. energy: 1.840 local terms energy: -112.211704 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -18.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -261.984488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.984488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.984488 (E_RNA) where: Base-Base interactions energy: -165.170 where: short stacking energy: -99.574 Base-Backbone interact. energy: -0.654 local terms energy: -96.159763 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: -18.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -221.488976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.488976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.488976 (E_RNA) where: Base-Base interactions energy: -102.703 where: short stacking energy: -57.909 Base-Backbone interact. energy: -1.271 local terms energy: -117.514151 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -5.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -496.593881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.593881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.593881 (E_RNA) where: Base-Base interactions energy: -337.397 where: short stacking energy: -142.506 Base-Backbone interact. energy: 3.729 local terms energy: -162.925867 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -518.758457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.758457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.758457 (E_RNA) where: Base-Base interactions energy: -373.548 where: short stacking energy: -157.692 Base-Backbone interact. energy: 0.391 local terms energy: -145.602307 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -465.299000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.299000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.299000 (E_RNA) where: Base-Base interactions energy: -317.980 where: short stacking energy: -141.619 Base-Backbone interact. energy: 0.069 local terms energy: -147.387896 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -35.178 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: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -476.561961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.561961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.561961 (E_RNA) where: Base-Base interactions energy: -328.319 where: short stacking energy: -158.762 Base-Backbone interact. energy: -0.514 local terms energy: -147.728684 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -40.378 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: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -397.678597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.678597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.678597 (E_RNA) where: Base-Base interactions energy: -269.376 where: short stacking energy: -125.210 Base-Backbone interact. energy: -0.459 local terms energy: -127.843899 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -30.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -369.775626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.775626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.775626 (E_RNA) where: Base-Base interactions energy: -238.293 where: short stacking energy: -120.810 Base-Backbone interact. energy: -0.009 local terms energy: -131.473386 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -33.955 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: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -384.560307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.560307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.560307 (E_RNA) where: Base-Base interactions energy: -261.460 where: short stacking energy: -101.949 Base-Backbone interact. energy: -0.960 local terms energy: -122.139732 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -21.164 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: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -338.842267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.842267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.842267 (E_RNA) where: Base-Base interactions energy: -222.931 where: short stacking energy: -85.798 Base-Backbone interact. energy: -0.534 local terms energy: -115.377236 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -20.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -207.341183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.341183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.341183 (E_RNA) where: Base-Base interactions energy: -124.627 where: short stacking energy: -73.364 Base-Backbone interact. energy: -0.488 local terms energy: -82.226838 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -13.172 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: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -249.842048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.842048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.842048 (E_RNA) where: Base-Base interactions energy: -153.633 where: short stacking energy: -79.676 Base-Backbone interact. energy: -0.355 local terms energy: -95.853748 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -10.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -498.044512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.044512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.044512 (E_RNA) where: Base-Base interactions energy: -335.338 where: short stacking energy: -151.740 Base-Backbone interact. energy: 3.920 local terms energy: -166.626614 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -512.939430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.939430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.939430 (E_RNA) where: Base-Base interactions energy: -362.812 where: short stacking energy: -156.002 Base-Backbone interact. energy: 0.185 local terms energy: -150.312426 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -459.086003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.086003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.086003 (E_RNA) where: Base-Base interactions energy: -309.734 where: short stacking energy: -140.413 Base-Backbone interact. energy: -0.152 local terms energy: -149.200530 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -399.536956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.536956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.536956 (E_RNA) where: Base-Base interactions energy: -255.132 where: short stacking energy: -131.470 Base-Backbone interact. energy: -0.221 local terms energy: -144.183926 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -28.737 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: 93 Temperature: 1.100000 Total energy: -451.550419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.550419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.550419 (E_RNA) where: Base-Base interactions energy: -304.713 where: short stacking energy: -142.595 Base-Backbone interact. energy: -2.475 local terms energy: -144.362586 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -37.005 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: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -402.012614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.012614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.012614 (E_RNA) where: Base-Base interactions energy: -288.156 where: short stacking energy: -115.971 Base-Backbone interact. energy: -0.687 local terms energy: -113.170000 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -6.069 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -358.561342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.561342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.561342 (E_RNA) where: Base-Base interactions energy: -229.237 where: short stacking energy: -112.593 Base-Backbone interact. energy: 2.379 local terms energy: -131.703459 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -29.382 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: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -346.570609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.570609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.570609 (E_RNA) where: Base-Base interactions energy: -242.171 where: short stacking energy: -100.253 Base-Backbone interact. energy: -0.153 local terms energy: -104.246457 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -19.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -207.078235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.078235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.078235 (E_RNA) where: Base-Base interactions energy: -124.100 where: short stacking energy: -52.889 Base-Backbone interact. energy: -1.309 local terms energy: -81.669709 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: 4.138 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: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -239.991877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.991877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.991877 (E_RNA) where: Base-Base interactions energy: -145.728 where: short stacking energy: -62.230 Base-Backbone interact. energy: -0.013 local terms energy: -94.251130 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -2.472 tors. eta vs tors. theta energy: -11.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -522.167073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.167073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.167073 (E_RNA) where: Base-Base interactions energy: -374.657 where: short stacking energy: -148.589 Base-Backbone interact. energy: -0.453 local terms energy: -147.056486 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -476.353447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.353447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.353447 (E_RNA) where: Base-Base interactions energy: -325.364 where: short stacking energy: -138.140 Base-Backbone interact. energy: 1.372 local terms energy: -152.361469 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -467.828281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.828281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.828281 (E_RNA) where: Base-Base interactions energy: -317.077 where: short stacking energy: -141.594 Base-Backbone interact. energy: 0.861 local terms energy: -151.612493 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -399.517123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.517123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.517123 (E_RNA) where: Base-Base interactions energy: -267.804 where: short stacking energy: -127.435 Base-Backbone interact. energy: -0.149 local terms energy: -131.564885 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -28.535 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: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -457.912478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.912478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.912478 (E_RNA) where: Base-Base interactions energy: -311.503 where: short stacking energy: -142.431 Base-Backbone interact. energy: -2.539 local terms energy: -143.869770 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -368.814413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.814413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.814413 (E_RNA) where: Base-Base interactions energy: -249.508 where: short stacking energy: -97.195 Base-Backbone interact. energy: 2.803 local terms energy: -122.109459 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -19.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -331.600563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.600563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.600563 (E_RNA) where: Base-Base interactions energy: -230.174 where: short stacking energy: -110.398 Base-Backbone interact. energy: -0.309 local terms energy: -101.117575 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -19.157 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: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -334.259022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.259022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.259022 (E_RNA) where: Base-Base interactions energy: -220.055 where: short stacking energy: -106.395 Base-Backbone interact. energy: -0.652 local terms energy: -113.551759 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -14.977 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: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -281.107941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.107941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.107941 (E_RNA) where: Base-Base interactions energy: -174.102 where: short stacking energy: -77.612 Base-Backbone interact. energy: -0.461 local terms energy: -106.544308 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -11.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -208.053187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.053187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.053187 (E_RNA) where: Base-Base interactions energy: -106.210 where: short stacking energy: -60.179 Base-Backbone interact. energy: 0.082 local terms energy: -101.925084 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -9.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -519.896587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.896587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.896587 (E_RNA) where: Base-Base interactions energy: -365.446 where: short stacking energy: -152.098 Base-Backbone interact. energy: -0.571 local terms energy: -153.879590 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -42.855 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: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -478.475553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.475553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.475553 (E_RNA) where: Base-Base interactions energy: -328.631 where: short stacking energy: -148.588 Base-Backbone interact. energy: 1.194 local terms energy: -151.038718 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -467.012020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.012020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.012020 (E_RNA) where: Base-Base interactions energy: -332.178 where: short stacking energy: -146.056 Base-Backbone interact. energy: 3.156 local terms energy: -137.990423 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -37.197 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: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -444.803589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.803589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.803589 (E_RNA) where: Base-Base interactions energy: -297.183 where: short stacking energy: -138.826 Base-Backbone interact. energy: 0.237 local terms energy: -147.858023 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -399.290892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.290892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.290892 (E_RNA) where: Base-Base interactions energy: -260.801 where: short stacking energy: -126.442 Base-Backbone interact. energy: 0.213 local terms energy: -138.702366 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -26.516 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: 95 Temperature: 1.150000 Total energy: -397.012726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.012726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.012726 (E_RNA) where: Base-Base interactions energy: -267.556 where: short stacking energy: -117.659 Base-Backbone interact. energy: -0.448 local terms energy: -129.008461 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -30.292 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: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -363.705204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.705204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.705204 (E_RNA) where: Base-Base interactions energy: -238.129 where: short stacking energy: -103.193 Base-Backbone interact. energy: -0.297 local terms energy: -125.278703 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -20.808 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: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -359.470003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.470003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.470003 (E_RNA) where: Base-Base interactions energy: -231.041 where: short stacking energy: -99.413 Base-Backbone interact. energy: -0.335 local terms energy: -128.094181 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -18.360 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: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -285.776228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.776228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.776228 (E_RNA) where: Base-Base interactions energy: -180.958 where: short stacking energy: -100.468 Base-Backbone interact. energy: -0.654 local terms energy: -104.164558 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -15.252 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: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -217.279581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.279581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.279581 (E_RNA) where: Base-Base interactions energy: -119.720 where: short stacking energy: -68.398 Base-Backbone interact. energy: -1.180 local terms energy: -96.378898 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -10.052 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: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -526.291162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.291162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.291162 (E_RNA) where: Base-Base interactions energy: -373.647 where: short stacking energy: -154.287 Base-Backbone interact. energy: -1.090 local terms energy: -151.554102 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -472.998082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.998082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.998082 (E_RNA) where: Base-Base interactions energy: -322.583 where: short stacking energy: -138.054 Base-Backbone interact. energy: -0.201 local terms energy: -150.213697 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -481.666603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.666603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.666603 (E_RNA) where: Base-Base interactions energy: -333.265 where: short stacking energy: -148.169 Base-Backbone interact. energy: -2.165 local terms energy: -146.236848 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -34.073 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: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -457.763781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.763781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.763781 (E_RNA) where: Base-Base interactions energy: -327.503 where: short stacking energy: -152.353 Base-Backbone interact. energy: 3.315 local terms energy: -133.575784 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -40.414 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: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -413.408433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.408433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.408433 (E_RNA) where: Base-Base interactions energy: -281.405 where: short stacking energy: -111.597 Base-Backbone interact. energy: -0.213 local terms energy: -131.790779 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -25.735 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: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -379.483535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.483535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.483535 (E_RNA) where: Base-Base interactions energy: -247.743 where: short stacking energy: -118.253 Base-Backbone interact. energy: -0.585 local terms energy: -131.155727 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -26.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -392.926178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.926178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.926178 (E_RNA) where: Base-Base interactions energy: -269.508 where: short stacking energy: -114.373 Base-Backbone interact. energy: -0.127 local terms energy: -123.291337 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -23.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -361.358974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.358974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.358974 (E_RNA) where: Base-Base interactions energy: -247.536 where: short stacking energy: -114.534 Base-Backbone interact. energy: -0.783 local terms energy: -113.040070 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -19.369 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: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -270.787825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.787825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.787825 (E_RNA) where: Base-Base interactions energy: -168.646 where: short stacking energy: -86.603 Base-Backbone interact. energy: -0.772 local terms energy: -101.369639 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -17.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -195.506613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.506613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.506613 (E_RNA) where: Base-Base interactions energy: -104.065 where: short stacking energy: -60.781 Base-Backbone interact. energy: -0.444 local terms energy: -90.998262 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -5.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -520.157114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.157114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.157114 (E_RNA) where: Base-Base interactions energy: -366.751 where: short stacking energy: -144.802 Base-Backbone interact. energy: -1.119 local terms energy: -152.287255 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -491.563685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.563685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.563685 (E_RNA) where: Base-Base interactions energy: -336.053 where: short stacking energy: -150.126 Base-Backbone interact. energy: -0.751 local terms energy: -154.758833 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -38.753 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: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -460.380118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.380118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.380118 (E_RNA) where: Base-Base interactions energy: -313.390 where: short stacking energy: -134.049 Base-Backbone interact. energy: -0.713 local terms energy: -146.277053 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -436.894055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.894055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.894055 (E_RNA) where: Base-Base interactions energy: -301.767 where: short stacking energy: -136.212 Base-Backbone interact. energy: -0.294 local terms energy: -134.832723 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -25.598 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: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -437.873763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.873763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.873763 (E_RNA) where: Base-Base interactions energy: -293.509 where: short stacking energy: -132.714 Base-Backbone interact. energy: 4.692 local terms energy: -149.057522 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -35.584 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: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -394.352441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.352441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.352441 (E_RNA) where: Base-Base interactions energy: -273.009 where: short stacking energy: -105.101 Base-Backbone interact. energy: -1.369 local terms energy: -119.974633 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -22.996 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: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -373.367283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.367283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.367283 (E_RNA) where: Base-Base interactions energy: -242.623 where: short stacking energy: -106.293 Base-Backbone interact. energy: -0.223 local terms energy: -130.521244 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -20.900 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: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -357.267942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.267942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.267942 (E_RNA) where: Base-Base interactions energy: -228.155 where: short stacking energy: -106.971 Base-Backbone interact. energy: -0.215 local terms energy: -128.898542 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -22.870 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: 97 Temperature: 1.300000 Total energy: -257.529700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.529700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.529700 (E_RNA) where: Base-Base interactions energy: -150.510 where: short stacking energy: -77.240 Base-Backbone interact. energy: -0.498 local terms energy: -106.521958 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -8.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -210.948538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.948538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.948538 (E_RNA) where: Base-Base interactions energy: -117.339 where: short stacking energy: -72.135 Base-Backbone interact. energy: 0.203 local terms energy: -93.813059 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -10.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -537.760422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.760422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.760422 (E_RNA) where: Base-Base interactions energy: -381.182 where: short stacking energy: -156.981 Base-Backbone interact. energy: -0.449 local terms energy: -156.128678 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -485.730005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.730005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.730005 (E_RNA) where: Base-Base interactions energy: -331.073 where: short stacking energy: -151.829 Base-Backbone interact. energy: 1.590 local terms energy: -156.247056 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -439.610506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.610506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.610506 (E_RNA) where: Base-Base interactions energy: -303.651 where: short stacking energy: -134.559 Base-Backbone interact. energy: 0.101 local terms energy: -136.060926 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -32.907 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: 98 Temperature: 1.050000 Total energy: -447.215396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.215396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.215396 (E_RNA) where: Base-Base interactions energy: -312.108 where: short stacking energy: -131.849 Base-Backbone interact. energy: -0.260 local terms energy: -134.846921 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -33.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -433.994239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.994239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.994239 (E_RNA) where: Base-Base interactions energy: -294.603 where: short stacking energy: -136.114 Base-Backbone interact. energy: 6.004 local terms energy: -145.395294 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -436.776823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.776823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.776823 (E_RNA) where: Base-Base interactions energy: -284.264 where: short stacking energy: -124.250 Base-Backbone interact. energy: -0.233 local terms energy: -152.279672 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -358.847865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.847865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.847865 (E_RNA) where: Base-Base interactions energy: -230.060 where: short stacking energy: -120.237 Base-Backbone interact. energy: -0.369 local terms energy: -128.419377 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -27.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -358.627099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.627099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.627099 (E_RNA) where: Base-Base interactions energy: -248.934 where: short stacking energy: -119.772 Base-Backbone interact. energy: -0.114 local terms energy: -109.578805 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -23.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -242.032981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.032981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.032981 (E_RNA) where: Base-Base interactions energy: -134.139 where: short stacking energy: -75.356 Base-Backbone interact. energy: -0.764 local terms energy: -107.129705 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -13.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -191.745422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.745422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.745422 (E_RNA) where: Base-Base interactions energy: -103.954 where: short stacking energy: -59.064 Base-Backbone interact. energy: 1.451 local terms energy: -89.242347 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -2.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -536.536456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.536456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.536456 (E_RNA) where: Base-Base interactions energy: -376.123 where: short stacking energy: -144.473 Base-Backbone interact. energy: -0.393 local terms energy: -160.020704 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -479.899221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.899221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.899221 (E_RNA) where: Base-Base interactions energy: -329.283 where: short stacking energy: -153.768 Base-Backbone interact. energy: -0.091 local terms energy: -150.525101 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -424.538291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.538291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.538291 (E_RNA) where: Base-Base interactions energy: -291.705 where: short stacking energy: -124.438 Base-Backbone interact. energy: -0.295 local terms energy: -132.538316 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -24.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -460.011057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.011057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.011057 (E_RNA) where: Base-Base interactions energy: -321.361 where: short stacking energy: -143.936 Base-Backbone interact. energy: 3.154 local terms energy: -141.804171 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -439.955277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.955277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.955277 (E_RNA) where: Base-Base interactions energy: -292.890 where: short stacking energy: -128.657 Base-Backbone interact. energy: -0.226 local terms energy: -146.839116 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -401.428525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.428525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.428525 (E_RNA) where: Base-Base interactions energy: -274.036 where: short stacking energy: -117.469 Base-Backbone interact. energy: -0.645 local terms energy: -126.747624 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -11.079 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: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -336.036008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.036008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.036008 (E_RNA) where: Base-Base interactions energy: -230.118 where: short stacking energy: -95.948 Base-Backbone interact. energy: -0.383 local terms energy: -105.535464 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: -18.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -330.451985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.451985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.451985 (E_RNA) where: Base-Base interactions energy: -222.561 where: short stacking energy: -92.003 Base-Backbone interact. energy: -0.320 local terms energy: -107.571410 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -13.119 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: 99 Temperature: 1.300000 Total energy: -212.004676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.004676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.004676 (E_RNA) where: Base-Base interactions energy: -120.395 where: short stacking energy: -69.141 Base-Backbone interact. energy: -1.237 local terms energy: -90.373158 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -0.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -206.181696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.181696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.181696 (E_RNA) where: Base-Base interactions energy: -114.242 where: short stacking energy: -53.949 Base-Backbone interact. energy: -0.481 local terms energy: -91.459099 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -4.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -526.744123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.744123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.744123 (E_RNA) where: Base-Base interactions energy: -372.866 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.647 local terms energy: -153.230698 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -42.292 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: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -482.943464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.943464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.943464 (E_RNA) where: Base-Base interactions energy: -333.398 where: short stacking energy: -154.709 Base-Backbone interact. energy: -0.416 local terms energy: -149.130014 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -476.426243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.426243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.426243 (E_RNA) where: Base-Base interactions energy: -323.763 where: short stacking energy: -156.434 Base-Backbone interact. energy: 3.367 local terms energy: -156.030899 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -41.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -425.419503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.419503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.419503 (E_RNA) where: Base-Base interactions energy: -289.796 where: short stacking energy: -125.794 Base-Backbone interact. energy: -0.566 local terms energy: -135.057329 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -20.849 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: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -432.426380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.426380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.426380 (E_RNA) where: Base-Base interactions energy: -295.317 where: short stacking energy: -128.355 Base-Backbone interact. energy: -0.030 local terms energy: -137.079119 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -406.772738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.772738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.772738 (E_RNA) where: Base-Base interactions energy: -276.985 where: short stacking energy: -118.832 Base-Backbone interact. energy: 0.788 local terms energy: -130.575809 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -33.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -362.804496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.804496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.804496 (E_RNA) where: Base-Base interactions energy: -233.935 where: short stacking energy: -105.726 Base-Backbone interact. energy: 1.567 local terms energy: -130.436443 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -28.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -347.683173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.683173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.683173 (E_RNA) where: Base-Base interactions energy: -238.672 where: short stacking energy: -105.667 Base-Backbone interact. energy: 1.683 local terms energy: -110.694137 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -2.073 tors. eta vs tors. theta energy: -20.887 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: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -231.098042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.098042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.098042 (E_RNA) where: Base-Base interactions energy: -141.488 where: short stacking energy: -102.955 Base-Backbone interact. energy: 0.766 local terms energy: -90.375467 where: bonds (distance) C4'-P energy: -10.888 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -18.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -208.580459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.580459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.580459 (E_RNA) where: Base-Base interactions energy: -111.518 where: short stacking energy: -57.557 Base-Backbone interact. energy: 0.133 local terms energy: -97.194571 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -9.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -535.343097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.343097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.343097 (E_RNA) where: Base-Base interactions energy: -380.061 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.387 local terms energy: -154.895966 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -473.347730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.347730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.347730 (E_RNA) where: Base-Base interactions energy: -326.472 where: short stacking energy: -154.043 Base-Backbone interact. energy: 3.533 local terms energy: -150.409000 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -473.611762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.611762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.611762 (E_RNA) where: Base-Base interactions energy: -307.334 where: short stacking energy: -149.458 Base-Backbone interact. energy: -1.374 local terms energy: -164.903617 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -47.217 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: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -446.078944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.078944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.078944 (E_RNA) where: Base-Base interactions energy: -293.584 where: short stacking energy: -132.841 Base-Backbone interact. energy: -0.367 local terms energy: -152.128019 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -429.548488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.548488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.548488 (E_RNA) where: Base-Base interactions energy: -288.443 where: short stacking energy: -111.685 Base-Backbone interact. energy: -1.339 local terms energy: -139.765752 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -26.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -407.646752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.646752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.646752 (E_RNA) where: Base-Base interactions energy: -277.817 where: short stacking energy: -122.284 Base-Backbone interact. energy: -0.236 local terms energy: -129.593367 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -27.006 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: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -367.179314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.179314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.179314 (E_RNA) where: Base-Base interactions energy: -245.006 where: short stacking energy: -112.353 Base-Backbone interact. energy: -0.794 local terms energy: -121.379175 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -23.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -322.044818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.044818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.044818 (E_RNA) where: Base-Base interactions energy: -213.190 where: short stacking energy: -102.975 Base-Backbone interact. energy: -0.831 local terms energy: -108.023244 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -18.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -222.287653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.287653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.287653 (E_RNA) where: Base-Base interactions energy: -134.156 where: short stacking energy: -64.887 Base-Backbone interact. energy: 0.038 local terms energy: -88.169183 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -3.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -227.084792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.084792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.084792 (E_RNA) where: Base-Base interactions energy: -146.468 where: short stacking energy: -64.918 Base-Backbone interact. energy: -1.183 local terms energy: -79.433998 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -4.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -534.368325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.368325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.368325 (E_RNA) where: Base-Base interactions energy: -374.602 where: short stacking energy: -157.419 Base-Backbone interact. energy: -0.488 local terms energy: -159.277463 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -484.224593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.224593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.224593 (E_RNA) where: Base-Base interactions energy: -330.350 where: short stacking energy: -148.699 Base-Backbone interact. energy: 3.490 local terms energy: -157.364378 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -38.138 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: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -469.932980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.932980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.932980 (E_RNA) where: Base-Base interactions energy: -316.742 where: short stacking energy: -143.068 Base-Backbone interact. energy: -2.283 local terms energy: -150.907878 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -23.391 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: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -446.002981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.002981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.002981 (E_RNA) where: Base-Base interactions energy: -305.552 where: short stacking energy: -132.852 Base-Backbone interact. energy: 2.963 local terms energy: -143.414077 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -35.804 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: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -404.324640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.324640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.324640 (E_RNA) where: Base-Base interactions energy: -269.799 where: short stacking energy: -112.665 Base-Backbone interact. energy: -1.919 local terms energy: -132.606711 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -26.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -384.093151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.093151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.093151 (E_RNA) where: Base-Base interactions energy: -252.219 where: short stacking energy: -121.936 Base-Backbone interact. energy: -0.362 local terms energy: -131.512240 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -373.991969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.991969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.991969 (E_RNA) where: Base-Base interactions energy: -241.267 where: short stacking energy: -121.389 Base-Backbone interact. energy: -0.116 local terms energy: -132.608943 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -27.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -288.666775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.666775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.666775 (E_RNA) where: Base-Base interactions energy: -183.641 where: short stacking energy: -85.078 Base-Backbone interact. energy: 0.968 local terms energy: -105.993950 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -12.553 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: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -256.435157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.435157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.435157 (E_RNA) where: Base-Base interactions energy: -150.650 where: short stacking energy: -63.948 Base-Backbone interact. energy: -0.577 local terms energy: -105.207720 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -10.714 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: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -205.169052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.169052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.169052 (E_RNA) where: Base-Base interactions energy: -108.206 where: short stacking energy: -64.569 Base-Backbone interact. energy: -0.183 local terms energy: -96.779898 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -13.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -523.399459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.399459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.399459 (E_RNA) where: Base-Base interactions energy: -374.454 where: short stacking energy: -140.675 Base-Backbone interact. energy: 0.116 local terms energy: -149.061173 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -483.823308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.823308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.823308 (E_RNA) where: Base-Base interactions energy: -333.458 where: short stacking energy: -142.140 Base-Backbone interact. energy: 3.384 local terms energy: -153.749414 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -457.569498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.569498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.569498 (E_RNA) where: Base-Base interactions energy: -312.496 where: short stacking energy: -127.549 Base-Backbone interact. energy: -0.734 local terms energy: -144.339072 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -36.681 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: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -424.372222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.372222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.372222 (E_RNA) where: Base-Base interactions energy: -292.684 where: short stacking energy: -122.626 Base-Backbone interact. energy: -0.250 local terms energy: -131.437775 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -21.103 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: 103 Temperature: 1.100000 Total energy: -441.054619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.054619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.054619 (E_RNA) where: Base-Base interactions energy: -302.057 where: short stacking energy: -139.537 Base-Backbone interact. energy: -0.589 local terms energy: -138.409051 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -377.015700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.015700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.015700 (E_RNA) where: Base-Base interactions energy: -249.953 where: short stacking energy: -129.764 Base-Backbone interact. energy: -0.156 local terms energy: -126.906070 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -27.793 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: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -342.940930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.940930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.940930 (E_RNA) where: Base-Base interactions energy: -222.438 where: short stacking energy: -92.955 Base-Backbone interact. energy: -0.985 local terms energy: -119.518283 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -17.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -269.350254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.350254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.350254 (E_RNA) where: Base-Base interactions energy: -158.769 where: short stacking energy: -71.551 Base-Backbone interact. energy: -0.359 local terms energy: -110.222859 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -9.710 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: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -334.367908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.367908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.367908 (E_RNA) where: Base-Base interactions energy: -224.446 where: short stacking energy: -99.246 Base-Backbone interact. energy: 0.057 local terms energy: -109.978673 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -27.013 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: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -193.644783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.644783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.644783 (E_RNA) where: Base-Base interactions energy: -101.710 where: short stacking energy: -57.876 Base-Backbone interact. energy: 0.911 local terms energy: -92.845865 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -5.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -519.211813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.211813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.211813 (E_RNA) where: Base-Base interactions energy: -369.119 where: short stacking energy: -147.762 Base-Backbone interact. energy: 1.089 local terms energy: -151.181989 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -17.836 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: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -466.446963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.446963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.446963 (E_RNA) where: Base-Base interactions energy: -324.094 where: short stacking energy: -145.419 Base-Backbone interact. energy: 2.127 local terms energy: -144.480597 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -37.290 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: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -442.138500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.138500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.138500 (E_RNA) where: Base-Base interactions energy: -309.761 where: short stacking energy: -129.872 Base-Backbone interact. energy: 0.149 local terms energy: -132.527336 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -21.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -458.778104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.778104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.778104 (E_RNA) where: Base-Base interactions energy: -311.730 where: short stacking energy: -138.349 Base-Backbone interact. energy: -0.544 local terms energy: -146.503468 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -449.354591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.354591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.354591 (E_RNA) where: Base-Base interactions energy: -300.149 where: short stacking energy: -124.646 Base-Backbone interact. energy: -0.437 local terms energy: -148.768351 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -26.888 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: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -380.074336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.074336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.074336 (E_RNA) where: Base-Base interactions energy: -254.973 where: short stacking energy: -117.418 Base-Backbone interact. energy: -0.320 local terms energy: -124.780774 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -24.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -316.119152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.119152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.119152 (E_RNA) where: Base-Base interactions energy: -201.600 where: short stacking energy: -86.917 Base-Backbone interact. energy: 0.844 local terms energy: -115.363235 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -18.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -266.636919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.636919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.636919 (E_RNA) where: Base-Base interactions energy: -162.637 where: short stacking energy: -65.976 Base-Backbone interact. energy: -1.860 local terms energy: -102.139783 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -13.985 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: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -322.939784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.939784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.939784 (E_RNA) where: Base-Base interactions energy: -203.624 where: short stacking energy: -88.226 Base-Backbone interact. energy: -1.186 local terms energy: -118.129666 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -20.037 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: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -209.803659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.803659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.803659 (E_RNA) where: Base-Base interactions energy: -114.984 where: short stacking energy: -57.157 Base-Backbone interact. energy: -0.541 local terms energy: -94.278847 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -3.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -517.179295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.179295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.179295 (E_RNA) where: Base-Base interactions energy: -367.774 where: short stacking energy: -153.732 Base-Backbone interact. energy: -0.301 local terms energy: -149.104562 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -444.597053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.597053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.597053 (E_RNA) where: Base-Base interactions energy: -312.830 where: short stacking energy: -140.993 Base-Backbone interact. energy: -0.955 local terms energy: -130.811289 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -28.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -458.288246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.288246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.288246 (E_RNA) where: Base-Base interactions energy: -311.783 where: short stacking energy: -149.062 Base-Backbone interact. energy: -0.347 local terms energy: -146.157470 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -471.615422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.615422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.615422 (E_RNA) where: Base-Base interactions energy: -323.882 where: short stacking energy: -145.285 Base-Backbone interact. energy: 0.252 local terms energy: -147.985290 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -438.857108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.857108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.857108 (E_RNA) where: Base-Base interactions energy: -304.032 where: short stacking energy: -131.324 Base-Backbone interact. energy: 1.631 local terms energy: -136.455671 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -28.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -388.610603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.610603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.610603 (E_RNA) where: Base-Base interactions energy: -261.694 where: short stacking energy: -124.270 Base-Backbone interact. energy: -0.226 local terms energy: -126.690976 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -27.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -354.667131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.667131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.667131 (E_RNA) where: Base-Base interactions energy: -241.465 where: short stacking energy: -106.763 Base-Backbone interact. energy: 1.941 local terms energy: -115.142393 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -21.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -290.889482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.889482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.889482 (E_RNA) where: Base-Base interactions energy: -184.930 where: short stacking energy: -88.508 Base-Backbone interact. energy: -0.401 local terms energy: -105.558679 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -11.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -191.785222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.785222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.785222 (E_RNA) where: Base-Base interactions energy: -97.922 where: short stacking energy: -63.923 Base-Backbone interact. energy: -0.257 local terms energy: -93.606087 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -5.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -209.016917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.016917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.016917 (E_RNA) where: Base-Base interactions energy: -121.082 where: short stacking energy: -66.868 Base-Backbone interact. energy: -0.296 local terms energy: -87.638412 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -1.668 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: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -516.941656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.941656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.941656 (E_RNA) where: Base-Base interactions energy: -368.437 where: short stacking energy: -144.913 Base-Backbone interact. energy: 0.789 local terms energy: -149.293862 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -35.244 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: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -450.703294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.703294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.703294 (E_RNA) where: Base-Base interactions energy: -302.704 where: short stacking energy: -128.727 Base-Backbone interact. energy: -0.521 local terms energy: -147.478325 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -33.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -469.299360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.299360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.299360 (E_RNA) where: Base-Base interactions energy: -326.445 where: short stacking energy: -155.620 Base-Backbone interact. energy: 0.146 local terms energy: -143.000055 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -40.213 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: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -439.381157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.381157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.381157 (E_RNA) where: Base-Base interactions energy: -298.047 where: short stacking energy: -134.132 Base-Backbone interact. energy: 0.203 local terms energy: -141.536511 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -446.619001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.619001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.619001 (E_RNA) where: Base-Base interactions energy: -298.248 where: short stacking energy: -143.610 Base-Backbone interact. energy: -0.525 local terms energy: -147.846335 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -36.375 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: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -387.686151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.686151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.686151 (E_RNA) where: Base-Base interactions energy: -252.542 where: short stacking energy: -114.045 Base-Backbone interact. energy: -0.300 local terms energy: -134.844090 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -27.205 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: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -372.778064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.778064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.778064 (E_RNA) where: Base-Base interactions energy: -244.454 where: short stacking energy: -104.792 Base-Backbone interact. energy: -0.497 local terms energy: -127.826416 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -22.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -293.042583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.042583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.042583 (E_RNA) where: Base-Base interactions energy: -177.940 where: short stacking energy: -100.216 Base-Backbone interact. energy: -0.469 local terms energy: -114.632863 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -16.563 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: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -207.618052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.618052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.618052 (E_RNA) where: Base-Base interactions energy: -108.587 where: short stacking energy: -67.701 Base-Backbone interact. energy: 1.192 local terms energy: -100.222712 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -5.321 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: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -182.368592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.368592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.368592 (E_RNA) where: Base-Base interactions energy: -104.732 where: short stacking energy: -55.937 Base-Backbone interact. energy: -0.420 local terms energy: -77.216650 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: 5.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -509.314190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.314190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.314190 (E_RNA) where: Base-Base interactions energy: -355.554 where: short stacking energy: -147.713 Base-Backbone interact. energy: 0.264 local terms energy: -154.025004 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -483.421878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.421878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.421878 (E_RNA) where: Base-Base interactions energy: -326.628 where: short stacking energy: -153.771 Base-Backbone interact. energy: -0.579 local terms energy: -156.214429 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -428.106517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.106517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.106517 (E_RNA) where: Base-Base interactions energy: -293.794 where: short stacking energy: -128.339 Base-Backbone interact. energy: -0.234 local terms energy: -134.079062 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -31.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -457.445635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.445635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.445635 (E_RNA) where: Base-Base interactions energy: -320.711 where: short stacking energy: -149.824 Base-Backbone interact. energy: 0.450 local terms energy: -137.184555 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -414.999615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.999615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.999615 (E_RNA) where: Base-Base interactions energy: -281.193 where: short stacking energy: -127.362 Base-Backbone interact. energy: -0.316 local terms energy: -133.491500 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -27.060 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: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -377.547027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.547027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.547027 (E_RNA) where: Base-Base interactions energy: -243.535 where: short stacking energy: -109.548 Base-Backbone interact. energy: -0.689 local terms energy: -133.323034 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -28.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -351.987593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.987593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.987593 (E_RNA) where: Base-Base interactions energy: -229.270 where: short stacking energy: -102.405 Base-Backbone interact. energy: -0.519 local terms energy: -122.198946 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -22.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -293.853574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.853574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.853574 (E_RNA) where: Base-Base interactions energy: -186.765 where: short stacking energy: -99.538 Base-Backbone interact. energy: -0.490 local terms energy: -106.598909 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -18.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -175.749231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.749231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.749231 (E_RNA) where: Base-Base interactions energy: -81.395 where: short stacking energy: -69.453 Base-Backbone interact. energy: -0.816 local terms energy: -93.538466 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -15.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -149.546366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.546366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.546366 (E_RNA) where: Base-Base interactions energy: -66.573 where: short stacking energy: -53.874 Base-Backbone interact. energy: -0.543 local terms energy: -82.430003 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -8.526 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: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -515.154203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.154203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.154203 (E_RNA) where: Base-Base interactions energy: -363.802 where: short stacking energy: -146.341 Base-Backbone interact. energy: 0.192 local terms energy: -151.544026 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -472.228455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.228455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.228455 (E_RNA) where: Base-Base interactions energy: -317.949 where: short stacking energy: -136.247 Base-Backbone interact. energy: 0.216 local terms energy: -154.495824 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -475.416068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.416068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.416068 (E_RNA) where: Base-Base interactions energy: -326.864 where: short stacking energy: -147.546 Base-Backbone interact. energy: -0.076 local terms energy: -148.476488 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -34.887 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: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -432.955568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.955568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.955568 (E_RNA) where: Base-Base interactions energy: -293.564 where: short stacking energy: -124.944 Base-Backbone interact. energy: -0.410 local terms energy: -138.981804 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -31.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -439.808187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.808187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.808187 (E_RNA) where: Base-Base interactions energy: -308.424 where: short stacking energy: -140.180 Base-Backbone interact. energy: 0.645 local terms energy: -132.029026 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -33.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -385.026470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.026470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.026470 (E_RNA) where: Base-Base interactions energy: -254.423 where: short stacking energy: -116.469 Base-Backbone interact. energy: -0.261 local terms energy: -130.342007 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -347.832291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.832291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.832291 (E_RNA) where: Base-Base interactions energy: -234.576 where: short stacking energy: -103.013 Base-Backbone interact. energy: -1.121 local terms energy: -112.136256 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -25.850 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: 108 Temperature: 1.250000 Total energy: -280.748900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.748900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.748900 (E_RNA) where: Base-Base interactions energy: -182.054 where: short stacking energy: -90.537 Base-Backbone interact. energy: -0.152 local terms energy: -98.543183 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -9.976 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: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -166.810420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.810420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.810420 (E_RNA) where: Base-Base interactions energy: -81.799 where: short stacking energy: -70.771 Base-Backbone interact. energy: -0.408 local terms energy: -84.603096 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -6.152 tors. eta vs tors. theta energy: -5.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -150.183594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.183594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.183594 (E_RNA) where: Base-Base interactions energy: -55.090 where: short stacking energy: -52.854 Base-Backbone interact. energy: 1.289 local terms energy: -96.382971 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -3.059 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: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -520.083471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.083471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.083471 (E_RNA) where: Base-Base interactions energy: -363.851 where: short stacking energy: -150.626 Base-Backbone interact. energy: -0.595 local terms energy: -155.637129 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -483.112441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.112441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.112441 (E_RNA) where: Base-Base interactions energy: -332.795 where: short stacking energy: -155.992 Base-Backbone interact. energy: -0.967 local terms energy: -149.349956 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -38.765 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: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -470.797911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.797911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.797911 (E_RNA) where: Base-Base interactions energy: -319.821 where: short stacking energy: -142.677 Base-Backbone interact. energy: -0.492 local terms energy: -150.484514 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -436.844372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.844372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.844372 (E_RNA) where: Base-Base interactions energy: -288.895 where: short stacking energy: -112.415 Base-Backbone interact. energy: -0.155 local terms energy: -147.794468 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -32.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -416.998077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.998077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.998077 (E_RNA) where: Base-Base interactions energy: -279.957 where: short stacking energy: -112.806 Base-Backbone interact. energy: -0.086 local terms energy: -136.955486 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -30.250 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: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -400.964532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.964532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.964532 (E_RNA) where: Base-Base interactions energy: -275.070 where: short stacking energy: -118.734 Base-Backbone interact. energy: -0.255 local terms energy: -125.639772 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -348.997604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.997604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.997604 (E_RNA) where: Base-Base interactions energy: -222.470 where: short stacking energy: -104.797 Base-Backbone interact. energy: -1.751 local terms energy: -124.776456 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -21.945 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: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -269.228984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.228984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.228984 (E_RNA) where: Base-Base interactions energy: -171.087 where: short stacking energy: -79.726 Base-Backbone interact. energy: 0.737 local terms energy: -98.879281 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -10.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -187.287552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.287552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.287552 (E_RNA) where: Base-Base interactions energy: -86.707 where: short stacking energy: -42.238 Base-Backbone interact. energy: -0.258 local terms energy: -100.321748 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -5.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -136.598674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.598674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.598674 (E_RNA) where: Base-Base interactions energy: -68.359 where: short stacking energy: -46.547 Base-Backbone interact. energy: -0.987 local terms energy: -67.252074 where: bonds (distance) C4'-P energy: -11.650 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -532.305090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.305090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.305090 (E_RNA) where: Base-Base interactions energy: -370.102 where: short stacking energy: -151.602 Base-Backbone interact. energy: -0.493 local terms energy: -161.710746 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -43.596 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: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -500.576452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.576452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.576452 (E_RNA) where: Base-Base interactions energy: -340.373 where: short stacking energy: -159.452 Base-Backbone interact. energy: -0.369 local terms energy: -159.834597 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -478.685977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.685977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.685977 (E_RNA) where: Base-Base interactions energy: -325.430 where: short stacking energy: -149.017 Base-Backbone interact. energy: -1.679 local terms energy: -151.577213 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -443.960105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.960105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.960105 (E_RNA) where: Base-Base interactions energy: -311.167 where: short stacking energy: -126.583 Base-Backbone interact. energy: -0.272 local terms energy: -132.521089 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -33.019 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: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -417.387404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.387404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.387404 (E_RNA) where: Base-Base interactions energy: -283.511 where: short stacking energy: -136.056 Base-Backbone interact. energy: -0.479 local terms energy: -133.397605 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -35.541 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: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -399.912608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.912608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.912608 (E_RNA) where: Base-Base interactions energy: -266.258 where: short stacking energy: -110.808 Base-Backbone interact. energy: 0.871 local terms energy: -134.526029 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -30.409 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: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -284.593717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.593717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.593717 (E_RNA) where: Base-Base interactions energy: -180.635 where: short stacking energy: -85.764 Base-Backbone interact. energy: -0.172 local terms energy: -103.786506 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -13.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -316.837470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.837470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.837470 (E_RNA) where: Base-Base interactions energy: -199.605 where: short stacking energy: -87.733 Base-Backbone interact. energy: -0.997 local terms energy: -116.235971 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -22.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -217.395431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.395431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.395431 (E_RNA) where: Base-Base interactions energy: -128.379 where: short stacking energy: -60.340 Base-Backbone interact. energy: -0.253 local terms energy: -88.763000 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -8.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -168.906279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.906279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.906279 (E_RNA) where: Base-Base interactions energy: -77.511 where: short stacking energy: -70.338 Base-Backbone interact. energy: -0.169 local terms energy: -91.226144 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -11.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -527.429989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.429989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.429989 (E_RNA) where: Base-Base interactions energy: -372.525 where: short stacking energy: -149.222 Base-Backbone interact. energy: -0.767 local terms energy: -154.138110 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -41.514 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: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -474.795196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.795196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.795196 (E_RNA) where: Base-Base interactions energy: -313.688 where: short stacking energy: -146.692 Base-Backbone interact. energy: -0.705 local terms energy: -160.401981 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -40.483 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: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -470.335359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.335359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.335359 (E_RNA) where: Base-Base interactions energy: -339.803 where: short stacking energy: -158.410 Base-Backbone interact. energy: -1.379 local terms energy: -129.152899 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -440.545653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.545653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.545653 (E_RNA) where: Base-Base interactions energy: -298.128 where: short stacking energy: -135.328 Base-Backbone interact. energy: -0.193 local terms energy: -142.224718 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -33.481 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: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -423.401961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.401961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.401961 (E_RNA) where: Base-Base interactions energy: -283.329 where: short stacking energy: -129.401 Base-Backbone interact. energy: -0.113 local terms energy: -139.959723 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -356.759835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.759835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.759835 (E_RNA) where: Base-Base interactions energy: -246.873 where: short stacking energy: -111.025 Base-Backbone interact. energy: -0.289 local terms energy: -109.597826 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -22.186 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: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -330.871857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.871857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.871857 (E_RNA) where: Base-Base interactions energy: -227.067 where: short stacking energy: -101.474 Base-Backbone interact. energy: -0.289 local terms energy: -103.516180 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -24.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -308.512730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.512730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.512730 (E_RNA) where: Base-Base interactions energy: -195.711 where: short stacking energy: -87.854 Base-Backbone interact. energy: -0.114 local terms energy: -112.687005 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -13.077 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: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -230.178704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.178704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.178704 (E_RNA) where: Base-Base interactions energy: -127.055 where: short stacking energy: -64.204 Base-Backbone interact. energy: -1.221 local terms energy: -101.902815 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -8.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -161.628432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.628432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.628432 (E_RNA) where: Base-Base interactions energy: -59.836 where: short stacking energy: -50.655 Base-Backbone interact. energy: -0.480 local terms energy: -101.312793 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -4.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -513.663285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.663285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.663285 (E_RNA) where: Base-Base interactions energy: -358.537 where: short stacking energy: -147.302 Base-Backbone interact. energy: -0.479 local terms energy: -154.647434 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -483.090148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.090148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.090148 (E_RNA) where: Base-Base interactions energy: -332.561 where: short stacking energy: -147.826 Base-Backbone interact. energy: 2.007 local terms energy: -152.536465 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -41.766 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: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -444.277243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.277243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.277243 (E_RNA) where: Base-Base interactions energy: -295.696 where: short stacking energy: -123.759 Base-Backbone interact. energy: -0.917 local terms energy: -147.664490 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -19.552 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: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -462.342807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.342807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.342807 (E_RNA) where: Base-Base interactions energy: -322.080 where: short stacking energy: -152.796 Base-Backbone interact. energy: 1.281 local terms energy: -141.543494 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -14.553 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: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -408.482760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.482760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.482760 (E_RNA) where: Base-Base interactions energy: -276.924 where: short stacking energy: -127.972 Base-Backbone interact. energy: -0.007 local terms energy: -131.552015 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -34.607 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: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -378.436267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.436267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.436267 (E_RNA) where: Base-Base interactions energy: -247.609 where: short stacking energy: -110.915 Base-Backbone interact. energy: -1.249 local terms energy: -129.579025 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -21.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -302.845077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.845077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.845077 (E_RNA) where: Base-Base interactions energy: -191.627 where: short stacking energy: -86.562 Base-Backbone interact. energy: 5.926 local terms energy: -117.144438 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -11.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -330.148425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.148425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.148425 (E_RNA) where: Base-Base interactions energy: -208.025 where: short stacking energy: -104.235 Base-Backbone interact. energy: -0.827 local terms energy: -121.296431 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -219.807622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.807622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.807622 (E_RNA) where: Base-Base interactions energy: -120.411 where: short stacking energy: -60.557 Base-Backbone interact. energy: -1.828 local terms energy: -97.568545 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -6.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -143.778930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.778930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.778930 (E_RNA) where: Base-Base interactions energy: -50.659 where: short stacking energy: -37.547 Base-Backbone interact. energy: 0.159 local terms energy: -93.279251 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: 3.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -512.191187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.191187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.191187 (E_RNA) where: Base-Base interactions energy: -362.417 where: short stacking energy: -161.839 Base-Backbone interact. energy: -0.392 local terms energy: -149.381375 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -40.050 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: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -466.139915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.139915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.139915 (E_RNA) where: Base-Base interactions energy: -313.972 where: short stacking energy: -135.402 Base-Backbone interact. energy: -0.844 local terms energy: -151.323977 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -472.967603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.967603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.967603 (E_RNA) where: Base-Base interactions energy: -325.622 where: short stacking energy: -143.473 Base-Backbone interact. energy: -2.060 local terms energy: -145.285594 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -41.318 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: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -477.691088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.691088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.691088 (E_RNA) where: Base-Base interactions energy: -333.357 where: short stacking energy: -146.698 Base-Backbone interact. energy: -0.304 local terms energy: -144.030283 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -418.820424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.820424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.820424 (E_RNA) where: Base-Base interactions energy: -288.548 where: short stacking energy: -132.524 Base-Backbone interact. energy: -0.886 local terms energy: -129.386819 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -37.779 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: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -378.880932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.880932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.880932 (E_RNA) where: Base-Base interactions energy: -261.612 where: short stacking energy: -108.868 Base-Backbone interact. energy: 1.763 local terms energy: -119.032273 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -17.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -327.515027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.515027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.515027 (E_RNA) where: Base-Base interactions energy: -206.364 where: short stacking energy: -96.818 Base-Backbone interact. energy: -1.337 local terms energy: -119.813885 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -9.970 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: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -320.206629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.206629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.206629 (E_RNA) where: Base-Base interactions energy: -204.257 where: short stacking energy: -89.518 Base-Backbone interact. energy: 0.917 local terms energy: -116.866678 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -16.571 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: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -212.648275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.648275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.648275 (E_RNA) where: Base-Base interactions energy: -123.845 where: short stacking energy: -78.571 Base-Backbone interact. energy: 0.989 local terms energy: -89.792196 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -4.497 tors. eta vs tors. theta energy: -10.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -188.341168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.341168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.341168 (E_RNA) where: Base-Base interactions energy: -91.877 where: short stacking energy: -55.674 Base-Backbone interact. energy: 6.181 local terms energy: -102.644945 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -0.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -510.164163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.164163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.164163 (E_RNA) where: Base-Base interactions energy: -364.496 where: short stacking energy: -147.178 Base-Backbone interact. energy: 0.694 local terms energy: -146.361923 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -34.932 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: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -468.102917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.102917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.102917 (E_RNA) where: Base-Base interactions energy: -322.256 where: short stacking energy: -146.855 Base-Backbone interact. energy: -0.472 local terms energy: -145.375403 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -470.956772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.956772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.956772 (E_RNA) where: Base-Base interactions energy: -320.628 where: short stacking energy: -135.519 Base-Backbone interact. energy: -0.732 local terms energy: -149.596785 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -468.811870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.811870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.811870 (E_RNA) where: Base-Base interactions energy: -320.219 where: short stacking energy: -149.315 Base-Backbone interact. energy: 0.681 local terms energy: -149.274043 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -36.926 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: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -401.001313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.001313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.001313 (E_RNA) where: Base-Base interactions energy: -276.293 where: short stacking energy: -107.572 Base-Backbone interact. energy: -0.257 local terms energy: -124.450518 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -16.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -401.462796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.462796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.462796 (E_RNA) where: Base-Base interactions energy: -268.593 where: short stacking energy: -125.188 Base-Backbone interact. energy: -0.733 local terms energy: -132.136467 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -34.880 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: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -297.983240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.983240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.983240 (E_RNA) where: Base-Base interactions energy: -185.047 where: short stacking energy: -81.185 Base-Backbone interact. energy: -0.086 local terms energy: -112.850559 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -14.900 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: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -265.768008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.768008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.768008 (E_RNA) where: Base-Base interactions energy: -177.585 where: short stacking energy: -86.096 Base-Backbone interact. energy: -0.741 local terms energy: -87.441826 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -15.165 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: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -205.487168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.487168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.487168 (E_RNA) where: Base-Base interactions energy: -103.552 where: short stacking energy: -60.995 Base-Backbone interact. energy: 8.575 local terms energy: -110.509434 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -8.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -211.382203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.382203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.382203 (E_RNA) where: Base-Base interactions energy: -124.053 where: short stacking energy: -68.649 Base-Backbone interact. energy: -0.145 local terms energy: -87.183289 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -10.949 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: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -512.994076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.994076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.994076 (E_RNA) where: Base-Base interactions energy: -367.178 where: short stacking energy: -138.332 Base-Backbone interact. energy: -0.555 local terms energy: -145.261764 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -466.001695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.001695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.001695 (E_RNA) where: Base-Base interactions energy: -314.475 where: short stacking energy: -146.404 Base-Backbone interact. energy: 1.746 local terms energy: -153.272779 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -40.969 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: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -470.241727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.241727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.241727 (E_RNA) where: Base-Base interactions energy: -321.907 where: short stacking energy: -136.018 Base-Backbone interact. energy: -0.047 local terms energy: -148.287819 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -34.152 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: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -457.935616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.935616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.935616 (E_RNA) where: Base-Base interactions energy: -322.701 where: short stacking energy: -140.373 Base-Backbone interact. energy: -0.271 local terms energy: -134.963582 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -37.211 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: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -401.142055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.142055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.142055 (E_RNA) where: Base-Base interactions energy: -275.695 where: short stacking energy: -124.086 Base-Backbone interact. energy: -0.522 local terms energy: -124.924796 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -24.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -421.246221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.246221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.246221 (E_RNA) where: Base-Base interactions energy: -281.681 where: short stacking energy: -131.040 Base-Backbone interact. energy: -0.121 local terms energy: -139.443447 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -318.822460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.822460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.822460 (E_RNA) where: Base-Base interactions energy: -199.479 where: short stacking energy: -102.030 Base-Backbone interact. energy: -0.495 local terms energy: -118.847883 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -17.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -294.085123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.085123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.085123 (E_RNA) where: Base-Base interactions energy: -178.411 where: short stacking energy: -97.217 Base-Backbone interact. energy: -0.171 local terms energy: -115.502777 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -21.485 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: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -221.269052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.269052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.269052 (E_RNA) where: Base-Base interactions energy: -119.439 where: short stacking energy: -71.240 Base-Backbone interact. energy: 1.382 local terms energy: -103.212014 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -3.027 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: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -145.742923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.742923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.742923 (E_RNA) where: Base-Base interactions energy: -54.964 where: short stacking energy: -35.294 Base-Backbone interact. energy: -0.648 local terms energy: -90.130192 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -18.261 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: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -516.527677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.527677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.527677 (E_RNA) where: Base-Base interactions energy: -368.406 where: short stacking energy: -160.569 Base-Backbone interact. energy: -0.942 local terms energy: -147.179829 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -37.996 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: 116 Temperature: 0.950000 Total energy: -463.349089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.349089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.349089 (E_RNA) where: Base-Base interactions energy: -314.465 where: short stacking energy: -137.232 Base-Backbone interact. energy: -1.182 local terms energy: -147.702566 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -37.076 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: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -472.891279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.891279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.891279 (E_RNA) where: Base-Base interactions energy: -320.565 where: short stacking energy: -137.797 Base-Backbone interact. energy: -0.544 local terms energy: -151.782294 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -465.884219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.884219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.884219 (E_RNA) where: Base-Base interactions energy: -323.332 where: short stacking energy: -142.667 Base-Backbone interact. energy: -0.373 local terms energy: -142.179597 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -411.095738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.095738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.095738 (E_RNA) where: Base-Base interactions energy: -285.523 where: short stacking energy: -117.819 Base-Backbone interact. energy: 2.758 local terms energy: -128.330024 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -22.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -410.476389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.476389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.476389 (E_RNA) where: Base-Base interactions energy: -271.167 where: short stacking energy: -126.995 Base-Backbone interact. energy: -0.093 local terms energy: -139.216203 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -32.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -278.997170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.997170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.997170 (E_RNA) where: Base-Base interactions energy: -158.642 where: short stacking energy: -79.028 Base-Backbone interact. energy: -1.574 local terms energy: -118.780803 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -18.746 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: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -296.231175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.231175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.231175 (E_RNA) where: Base-Base interactions energy: -180.904 where: short stacking energy: -82.528 Base-Backbone interact. energy: -0.413 local terms energy: -114.914075 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -16.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -238.427783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.427783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.427783 (E_RNA) where: Base-Base interactions energy: -127.384 where: short stacking energy: -73.553 Base-Backbone interact. energy: 2.468 local terms energy: -113.511867 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -13.129 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: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -154.461517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.461517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.461517 (E_RNA) where: Base-Base interactions energy: -73.125 where: short stacking energy: -58.558 Base-Backbone interact. energy: -0.465 local terms energy: -80.871227 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -6.773 tors. eta vs tors. theta energy: -4.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -524.618287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.618287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.618287 (E_RNA) where: Base-Base interactions energy: -366.559 where: short stacking energy: -158.082 Base-Backbone interact. energy: -0.997 local terms energy: -157.062554 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -43.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -483.547805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.547805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.547805 (E_RNA) where: Base-Base interactions energy: -326.287 where: short stacking energy: -147.541 Base-Backbone interact. energy: -1.031 local terms energy: -156.229367 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -38.484 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: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -462.297687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.297687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.297687 (E_RNA) where: Base-Base interactions energy: -312.725 where: short stacking energy: -145.361 Base-Backbone interact. energy: -0.459 local terms energy: -149.114550 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -19.255 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: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -434.687825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.687825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.687825 (E_RNA) where: Base-Base interactions energy: -303.780 where: short stacking energy: -126.486 Base-Backbone interact. energy: 1.041 local terms energy: -131.949335 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -28.341 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: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -411.811016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.811016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.811016 (E_RNA) where: Base-Base interactions energy: -284.230 where: short stacking energy: -122.551 Base-Backbone interact. energy: -0.824 local terms energy: -126.757414 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -21.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -402.804462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.804462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.804462 (E_RNA) where: Base-Base interactions energy: -262.456 where: short stacking energy: -120.441 Base-Backbone interact. energy: -0.202 local terms energy: -140.146265 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -275.771923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.771923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.771923 (E_RNA) where: Base-Base interactions energy: -166.444 where: short stacking energy: -88.850 Base-Backbone interact. energy: -0.318 local terms energy: -109.009982 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -15.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -255.603298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.603298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.603298 (E_RNA) where: Base-Base interactions energy: -155.284 where: short stacking energy: -64.393 Base-Backbone interact. energy: 0.398 local terms energy: -100.717358 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -14.232 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: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -214.732376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.732376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.732376 (E_RNA) where: Base-Base interactions energy: -108.070 where: short stacking energy: -68.393 Base-Backbone interact. energy: -0.122 local terms energy: -106.540700 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -8.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -192.744854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.744854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.744854 (E_RNA) where: Base-Base interactions energy: -95.053 where: short stacking energy: -48.507 Base-Backbone interact. energy: -0.825 local terms energy: -96.867133 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -3.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -522.092692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.092692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.092692 (E_RNA) where: Base-Base interactions energy: -364.415 where: short stacking energy: -136.538 Base-Backbone interact. energy: -0.764 local terms energy: -156.914154 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -20.827 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: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -487.442485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.442485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.442485 (E_RNA) where: Base-Base interactions energy: -333.397 where: short stacking energy: -151.185 Base-Backbone interact. energy: -0.907 local terms energy: -153.138335 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -37.050 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: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -442.734402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.734402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.734402 (E_RNA) where: Base-Base interactions energy: -308.342 where: short stacking energy: -130.841 Base-Backbone interact. energy: -1.176 local terms energy: -133.216373 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -461.815062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.815062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.815062 (E_RNA) where: Base-Base interactions energy: -307.560 where: short stacking energy: -149.622 Base-Backbone interact. energy: -1.391 local terms energy: -152.864078 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -427.811342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.811342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.811342 (E_RNA) where: Base-Base interactions energy: -277.806 where: short stacking energy: -127.542 Base-Backbone interact. energy: -0.568 local terms energy: -149.437526 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -434.969554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.969554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.969554 (E_RNA) where: Base-Base interactions energy: -308.261 where: short stacking energy: -126.437 Base-Backbone interact. energy: -0.408 local terms energy: -126.299924 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -29.395 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: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -272.699379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.699379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.699379 (E_RNA) where: Base-Base interactions energy: -166.583 where: short stacking energy: -82.805 Base-Backbone interact. energy: -0.397 local terms energy: -105.719456 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -15.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -265.632444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.632444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.632444 (E_RNA) where: Base-Base interactions energy: -154.397 where: short stacking energy: -85.582 Base-Backbone interact. energy: -0.235 local terms energy: -111.000853 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -12.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -200.484238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.484238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.484238 (E_RNA) where: Base-Base interactions energy: -105.225 where: short stacking energy: -64.278 Base-Backbone interact. energy: 1.751 local terms energy: -97.010040 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -142.161820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.161820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.161820 (E_RNA) where: Base-Base interactions energy: -68.979 where: short stacking energy: -32.293 Base-Backbone interact. energy: -1.025 local terms energy: -72.158174 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: 4.237 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: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -531.366217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.366217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.366217 (E_RNA) where: Base-Base interactions energy: -380.944 where: short stacking energy: -148.615 Base-Backbone interact. energy: -0.781 local terms energy: -149.641426 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -492.551518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.551518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.551518 (E_RNA) where: Base-Base interactions energy: -341.151 where: short stacking energy: -151.929 Base-Backbone interact. energy: -0.972 local terms energy: -150.428656 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -40.401 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: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -459.740232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.740232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.740232 (E_RNA) where: Base-Base interactions energy: -319.938 where: short stacking energy: -121.181 Base-Backbone interact. energy: -0.905 local terms energy: -138.897316 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -34.065 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -456.118460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.118460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.118460 (E_RNA) where: Base-Base interactions energy: -316.373 where: short stacking energy: -143.180 Base-Backbone interact. energy: -0.751 local terms energy: -138.994535 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -34.282 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: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -435.602751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.602751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.602751 (E_RNA) where: Base-Base interactions energy: -293.512 where: short stacking energy: -133.774 Base-Backbone interact. energy: -0.021 local terms energy: -142.069784 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -42.676 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: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -399.549510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.549510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.549510 (E_RNA) where: Base-Base interactions energy: -281.321 where: short stacking energy: -112.304 Base-Backbone interact. energy: -0.335 local terms energy: -117.893394 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -335.980689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.980689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.980689 (E_RNA) where: Base-Base interactions energy: -234.186 where: short stacking energy: -106.494 Base-Backbone interact. energy: 3.432 local terms energy: -105.226394 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -236.756543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.756543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.756543 (E_RNA) where: Base-Base interactions energy: -150.178 where: short stacking energy: -74.676 Base-Backbone interact. energy: -0.544 local terms energy: -86.033725 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -6.827 tors. eta vs tors. theta energy: -10.966 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: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -216.571544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.571544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.571544 (E_RNA) where: Base-Base interactions energy: -103.923 where: short stacking energy: -48.973 Base-Backbone interact. energy: -0.218 local terms energy: -112.429716 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -11.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -198.270475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.270475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.270475 (E_RNA) where: Base-Base interactions energy: -114.927 where: short stacking energy: -66.805 Base-Backbone interact. energy: 1.282 local terms energy: -84.625848 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -3.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -519.784669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.784669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.784669 (E_RNA) where: Base-Base interactions energy: -369.107 where: short stacking energy: -146.472 Base-Backbone interact. energy: -0.596 local terms energy: -150.081375 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -481.889583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.889583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.889583 (E_RNA) where: Base-Base interactions energy: -328.807 where: short stacking energy: -148.394 Base-Backbone interact. energy: -0.875 local terms energy: -152.207355 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -37.088 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: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -485.652827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.652827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.652827 (E_RNA) where: Base-Base interactions energy: -325.810 where: short stacking energy: -146.589 Base-Backbone interact. energy: 0.305 local terms energy: -160.147521 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -456.015745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.015745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.015745 (E_RNA) where: Base-Base interactions energy: -313.781 where: short stacking energy: -133.400 Base-Backbone interact. energy: -0.023 local terms energy: -142.211898 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -425.630599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.630599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.630599 (E_RNA) where: Base-Base interactions energy: -282.264 where: short stacking energy: -125.484 Base-Backbone interact. energy: -0.255 local terms energy: -143.112399 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -403.632212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.632212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.632212 (E_RNA) where: Base-Base interactions energy: -277.013 where: short stacking energy: -124.482 Base-Backbone interact. energy: -0.650 local terms energy: -125.968758 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -24.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -342.153605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.153605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.153605 (E_RNA) where: Base-Base interactions energy: -231.069 where: short stacking energy: -113.891 Base-Backbone interact. energy: -1.188 local terms energy: -109.896804 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -21.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -221.936456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.936456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.936456 (E_RNA) where: Base-Base interactions energy: -116.437 where: short stacking energy: -70.241 Base-Backbone interact. energy: -0.735 local terms energy: -104.764574 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -9.728 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: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -214.833784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.833784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.833784 (E_RNA) where: Base-Base interactions energy: -106.544 where: short stacking energy: -68.376 Base-Backbone interact. energy: -0.294 local terms energy: -107.995792 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -4.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -187.375008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.375008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.375008 (E_RNA) where: Base-Base interactions energy: -94.663 where: short stacking energy: -45.201 Base-Backbone interact. energy: -0.254 local terms energy: -92.457461 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: 0.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -522.969211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.969211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.969211 (E_RNA) where: Base-Base interactions energy: -374.805 where: short stacking energy: -148.686 Base-Backbone interact. energy: 1.352 local terms energy: -149.516414 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -483.134118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.134118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.134118 (E_RNA) where: Base-Base interactions energy: -332.564 where: short stacking energy: -144.155 Base-Backbone interact. energy: -0.242 local terms energy: -150.328187 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -468.185653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.185653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.185653 (E_RNA) where: Base-Base interactions energy: -312.803 where: short stacking energy: -139.896 Base-Backbone interact. energy: -0.681 local terms energy: -154.701312 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -37.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -433.827066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.827066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.827066 (E_RNA) where: Base-Base interactions energy: -283.686 where: short stacking energy: -143.505 Base-Backbone interact. energy: -0.092 local terms energy: -150.049815 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -450.268485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.268485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.268485 (E_RNA) where: Base-Base interactions energy: -311.395 where: short stacking energy: -132.892 Base-Backbone interact. energy: -0.971 local terms energy: -137.902239 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -37.436 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: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -380.880210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.880210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.880210 (E_RNA) where: Base-Base interactions energy: -261.383 where: short stacking energy: -124.761 Base-Backbone interact. energy: 0.602 local terms energy: -120.099323 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -15.113 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: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -396.551151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.551151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.551151 (E_RNA) where: Base-Base interactions energy: -268.458 where: short stacking energy: -114.527 Base-Backbone interact. energy: 0.478 local terms energy: -128.571851 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -25.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -217.176622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.176622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.176622 (E_RNA) where: Base-Base interactions energy: -113.019 where: short stacking energy: -67.528 Base-Backbone interact. energy: 0.524 local terms energy: -104.681081 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -14.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -213.894191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.894191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.894191 (E_RNA) where: Base-Base interactions energy: -115.814 where: short stacking energy: -74.689 Base-Backbone interact. energy: -0.045 local terms energy: -98.034503 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -10.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -221.624178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.624178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.624178 (E_RNA) where: Base-Base interactions energy: -140.700 where: short stacking energy: -66.836 Base-Backbone interact. energy: 1.543 local terms energy: -82.467866 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: -0.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -533.651713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.651713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.651713 (E_RNA) where: Base-Base interactions energy: -382.586 where: short stacking energy: -161.481 Base-Backbone interact. energy: -0.374 local terms energy: -150.692087 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -43.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -477.581541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.581541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.581541 (E_RNA) where: Base-Base interactions energy: -337.099 where: short stacking energy: -149.808 Base-Backbone interact. energy: -0.361 local terms energy: -140.122322 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -39.830 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: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -466.975317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.975317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.975317 (E_RNA) where: Base-Base interactions energy: -318.231 where: short stacking energy: -142.977 Base-Backbone interact. energy: 0.522 local terms energy: -149.265571 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -442.743012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.743012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.743012 (E_RNA) where: Base-Base interactions energy: -287.711 where: short stacking energy: -137.927 Base-Backbone interact. energy: -0.249 local terms energy: -154.782771 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -437.044390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.044390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.044390 (E_RNA) where: Base-Base interactions energy: -300.255 where: short stacking energy: -133.297 Base-Backbone interact. energy: -0.810 local terms energy: -135.979852 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -36.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -363.923783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.923783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.923783 (E_RNA) where: Base-Base interactions energy: -249.723 where: short stacking energy: -112.360 Base-Backbone interact. energy: 2.500 local terms energy: -116.700880 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -27.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -400.802971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.802971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.802971 (E_RNA) where: Base-Base interactions energy: -287.420 where: short stacking energy: -131.319 Base-Backbone interact. energy: -0.906 local terms energy: -112.476665 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -27.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -220.723664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.723664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.723664 (E_RNA) where: Base-Base interactions energy: -106.527 where: short stacking energy: -64.312 Base-Backbone interact. energy: -0.191 local terms energy: -114.005379 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -11.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -265.784483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.784483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.784483 (E_RNA) where: Base-Base interactions energy: -150.861 where: short stacking energy: -75.467 Base-Backbone interact. energy: -0.846 local terms energy: -114.077095 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -11.068 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: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -236.970496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.970496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.970496 (E_RNA) where: Base-Base interactions energy: -141.544 where: short stacking energy: -84.931 Base-Backbone interact. energy: -0.121 local terms energy: -95.305630 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -17.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -530.963229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.963229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.963229 (E_RNA) where: Base-Base interactions energy: -375.857 where: short stacking energy: -161.710 Base-Backbone interact. energy: 1.943 local terms energy: -157.048987 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -488.050465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.050465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.050465 (E_RNA) where: Base-Base interactions energy: -334.167 where: short stacking energy: -150.991 Base-Backbone interact. energy: 0.831 local terms energy: -154.714676 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -39.531 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: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -478.201395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.201395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.201395 (E_RNA) where: Base-Base interactions energy: -321.425 where: short stacking energy: -147.506 Base-Backbone interact. energy: -0.052 local terms energy: -156.724893 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -435.843264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.843264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.843264 (E_RNA) where: Base-Base interactions energy: -294.728 where: short stacking energy: -145.953 Base-Backbone interact. energy: -0.261 local terms energy: -140.854224 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -37.483 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: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -433.324160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.324160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.324160 (E_RNA) where: Base-Base interactions energy: -300.195 where: short stacking energy: -141.997 Base-Backbone interact. energy: 1.035 local terms energy: -134.163972 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -377.024007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.024007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.024007 (E_RNA) where: Base-Base interactions energy: -251.756 where: short stacking energy: -111.927 Base-Backbone interact. energy: -0.228 local terms energy: -125.040174 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -21.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -376.983051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.983051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.983051 (E_RNA) where: Base-Base interactions energy: -255.990 where: short stacking energy: -123.835 Base-Backbone interact. energy: 0.270 local terms energy: -121.262283 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -28.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -252.743945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.743945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.743945 (E_RNA) where: Base-Base interactions energy: -142.404 where: short stacking energy: -80.769 Base-Backbone interact. energy: 0.021 local terms energy: -110.360284 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -17.882 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: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -198.231801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.231801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.231801 (E_RNA) where: Base-Base interactions energy: -101.559 where: short stacking energy: -60.735 Base-Backbone interact. energy: -0.302 local terms energy: -96.371030 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -1.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -205.248914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.248914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.248914 (E_RNA) where: Base-Base interactions energy: -105.509 where: short stacking energy: -52.623 Base-Backbone interact. energy: -1.428 local terms energy: -98.312434 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: 0.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -518.973851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.973851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.973851 (E_RNA) where: Base-Base interactions energy: -364.742 where: short stacking energy: -150.715 Base-Backbone interact. energy: 1.739 local terms energy: -155.971383 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -39.031 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: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -491.462316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.462316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.462316 (E_RNA) where: Base-Base interactions energy: -338.963 where: short stacking energy: -148.156 Base-Backbone interact. energy: -0.119 local terms energy: -152.380708 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -18.583 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: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -465.863078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.863078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.863078 (E_RNA) where: Base-Base interactions energy: -318.143 where: short stacking energy: -142.804 Base-Backbone interact. energy: 0.398 local terms energy: -148.117456 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -438.587636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.587636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.587636 (E_RNA) where: Base-Base interactions energy: -296.219 where: short stacking energy: -140.778 Base-Backbone interact. energy: -0.234 local terms energy: -142.134786 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -35.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -446.890666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.890666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.890666 (E_RNA) where: Base-Base interactions energy: -297.463 where: short stacking energy: -129.061 Base-Backbone interact. energy: -1.385 local terms energy: -148.042246 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -399.948244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.948244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.948244 (E_RNA) where: Base-Base interactions energy: -269.061 where: short stacking energy: -121.915 Base-Backbone interact. energy: -0.198 local terms energy: -130.689271 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -27.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -344.535556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.535556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.535556 (E_RNA) where: Base-Base interactions energy: -225.793 where: short stacking energy: -98.923 Base-Backbone interact. energy: 0.563 local terms energy: -119.305144 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -26.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -265.541984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.541984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.541984 (E_RNA) where: Base-Base interactions energy: -154.451 where: short stacking energy: -79.306 Base-Backbone interact. energy: 0.165 local terms energy: -111.255508 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -15.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -212.645959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.645959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.645959 (E_RNA) where: Base-Base interactions energy: -118.729 where: short stacking energy: -75.161 Base-Backbone interact. energy: -0.061 local terms energy: -93.855982 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -15.629 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: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -192.342839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.342839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.342839 (E_RNA) where: Base-Base interactions energy: -101.511 where: short stacking energy: -48.765 Base-Backbone interact. energy: -0.556 local terms energy: -90.276242 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: 1.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -522.968931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.968931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.968931 (E_RNA) where: Base-Base interactions energy: -371.461 where: short stacking energy: -153.237 Base-Backbone interact. energy: 0.434 local terms energy: -151.941185 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -483.448026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.448026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.448026 (E_RNA) where: Base-Base interactions energy: -331.215 where: short stacking energy: -146.720 Base-Backbone interact. energy: -0.584 local terms energy: -151.649737 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -463.469622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.469622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.469622 (E_RNA) where: Base-Base interactions energy: -306.129 where: short stacking energy: -133.486 Base-Backbone interact. energy: -0.483 local terms energy: -156.856986 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -437.088233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.088233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.088233 (E_RNA) where: Base-Base interactions energy: -300.386 where: short stacking energy: -128.253 Base-Backbone interact. energy: 1.651 local terms energy: -138.353399 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -418.683834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.683834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.683834 (E_RNA) where: Base-Base interactions energy: -272.889 where: short stacking energy: -125.524 Base-Backbone interact. energy: -0.036 local terms energy: -145.759294 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -37.559 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: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -379.841694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.841694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.841694 (E_RNA) where: Base-Base interactions energy: -247.080 where: short stacking energy: -107.052 Base-Backbone interact. energy: -0.309 local terms energy: -132.452869 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -28.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -370.091307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.091307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.091307 (E_RNA) where: Base-Base interactions energy: -239.747 where: short stacking energy: -122.741 Base-Backbone interact. energy: -0.409 local terms energy: -129.934863 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -264.692162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.692162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.692162 (E_RNA) where: Base-Base interactions energy: -157.932 where: short stacking energy: -76.182 Base-Backbone interact. energy: -0.207 local terms energy: -106.553283 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -12.772 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: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -260.401607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.401607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.401607 (E_RNA) where: Base-Base interactions energy: -151.339 where: short stacking energy: -76.078 Base-Backbone interact. energy: -0.074 local terms energy: -108.989346 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -14.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -214.524184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.524184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.524184 (E_RNA) where: Base-Base interactions energy: -115.223 where: short stacking energy: -61.919 Base-Backbone interact. energy: 0.472 local terms energy: -99.773780 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -4.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -529.397591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.397591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.397591 (E_RNA) where: Base-Base interactions energy: -385.555 where: short stacking energy: -152.632 Base-Backbone interact. energy: 0.191 local terms energy: -144.034041 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -40.724 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: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -475.522388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.522388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.522388 (E_RNA) where: Base-Base interactions energy: -339.514 where: short stacking energy: -157.375 Base-Backbone interact. energy: 3.549 local terms energy: -139.557186 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -463.220157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.220157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.220157 (E_RNA) where: Base-Base interactions energy: -315.175 where: short stacking energy: -144.863 Base-Backbone interact. energy: -0.028 local terms energy: -148.017644 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -458.766272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.766272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.766272 (E_RNA) where: Base-Base interactions energy: -316.376 where: short stacking energy: -139.604 Base-Backbone interact. energy: 0.253 local terms energy: -142.642704 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -20.341 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: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -401.587671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.587671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.587671 (E_RNA) where: Base-Base interactions energy: -263.614 where: short stacking energy: -117.861 Base-Backbone interact. energy: -1.165 local terms energy: -136.808127 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -29.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -413.257631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.257631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.257631 (E_RNA) where: Base-Base interactions energy: -275.784 where: short stacking energy: -128.501 Base-Backbone interact. energy: -0.421 local terms energy: -137.052986 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -378.098477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.098477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.098477 (E_RNA) where: Base-Base interactions energy: -253.013 where: short stacking energy: -120.226 Base-Backbone interact. energy: 2.099 local terms energy: -127.184631 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -30.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -279.228044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.228044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.228044 (E_RNA) where: Base-Base interactions energy: -166.921 where: short stacking energy: -84.976 Base-Backbone interact. energy: -0.505 local terms energy: -111.802005 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -12.183 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: 126 Temperature: 1.300000 Total energy: -232.373024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.373024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.373024 (E_RNA) where: Base-Base interactions energy: -132.737 where: short stacking energy: -85.655 Base-Backbone interact. energy: -0.261 local terms energy: -99.375804 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -8.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -235.889290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.889290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.889290 (E_RNA) where: Base-Base interactions energy: -145.819 where: short stacking energy: -76.187 Base-Backbone interact. energy: 2.477 local terms energy: -92.547269 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -7.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -515.506521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.506521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.506521 (E_RNA) where: Base-Base interactions energy: -362.077 where: short stacking energy: -154.404 Base-Backbone interact. energy: -0.668 local terms energy: -152.761773 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -478.621060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.621060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.621060 (E_RNA) where: Base-Base interactions energy: -325.245 where: short stacking energy: -150.363 Base-Backbone interact. energy: -0.101 local terms energy: -153.275166 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -18.227 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: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -465.306472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.306472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.306472 (E_RNA) where: Base-Base interactions energy: -322.381 where: short stacking energy: -144.806 Base-Backbone interact. energy: -0.545 local terms energy: -142.380660 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -469.212864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.212864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.212864 (E_RNA) where: Base-Base interactions energy: -319.866 where: short stacking energy: -139.860 Base-Backbone interact. energy: -2.319 local terms energy: -147.028239 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -438.155063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.155063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.155063 (E_RNA) where: Base-Base interactions energy: -287.590 where: short stacking energy: -135.349 Base-Backbone interact. energy: 2.254 local terms energy: -152.819311 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -39.512 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: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -402.523054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.523054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.523054 (E_RNA) where: Base-Base interactions energy: -274.293 where: short stacking energy: -121.855 Base-Backbone interact. energy: -0.529 local terms energy: -127.700175 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -29.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -370.015605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.015605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.015605 (E_RNA) where: Base-Base interactions energy: -244.771 where: short stacking energy: -124.379 Base-Backbone interact. energy: -0.519 local terms energy: -124.725729 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -316.327703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.327703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.327703 (E_RNA) where: Base-Base interactions energy: -205.916 where: short stacking energy: -94.485 Base-Backbone interact. energy: -1.037 local terms energy: -109.375093 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -25.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -221.982998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.982998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.982998 (E_RNA) where: Base-Base interactions energy: -118.871 where: short stacking energy: -66.047 Base-Backbone interact. energy: -0.351 local terms energy: -102.761538 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -3.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -200.854543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.854543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.854543 (E_RNA) where: Base-Base interactions energy: -117.529 where: short stacking energy: -60.290 Base-Backbone interact. energy: 0.352 local terms energy: -83.677816 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -1.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -517.607369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.607369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.607369 (E_RNA) where: Base-Base interactions energy: -366.062 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.745 local terms energy: -150.800261 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -43.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -479.675531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.675531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.675531 (E_RNA) where: Base-Base interactions energy: -322.165 where: short stacking energy: -146.653 Base-Backbone interact. energy: 0.059 local terms energy: -157.569557 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -34.726 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -464.658180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.658180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.658180 (E_RNA) where: Base-Base interactions energy: -326.252 where: short stacking energy: -144.618 Base-Backbone interact. energy: 0.884 local terms energy: -139.289798 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -437.714740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.714740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.714740 (E_RNA) where: Base-Base interactions energy: -299.600 where: short stacking energy: -136.371 Base-Backbone interact. energy: -1.807 local terms energy: -136.308008 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -401.641007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.641007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.641007 (E_RNA) where: Base-Base interactions energy: -276.341 where: short stacking energy: -114.146 Base-Backbone interact. energy: -0.881 local terms energy: -124.419114 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -28.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -420.554797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.554797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.554797 (E_RNA) where: Base-Base interactions energy: -288.087 where: short stacking energy: -132.144 Base-Backbone interact. energy: 1.451 local terms energy: -133.919028 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -357.211648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.211648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.211648 (E_RNA) where: Base-Base interactions energy: -231.391 where: short stacking energy: -109.335 Base-Backbone interact. energy: -1.071 local terms energy: -124.748781 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -23.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -305.345129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.345129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.345129 (E_RNA) where: Base-Base interactions energy: -197.548 where: short stacking energy: -108.305 Base-Backbone interact. energy: 1.501 local terms energy: -109.298255 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -29.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -221.582796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.582796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.582796 (E_RNA) where: Base-Base interactions energy: -117.592 where: short stacking energy: -61.440 Base-Backbone interact. energy: -0.155 local terms energy: -103.835603 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -6.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -219.395692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.395692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.395692 (E_RNA) where: Base-Base interactions energy: -123.265 where: short stacking energy: -73.069 Base-Backbone interact. energy: 3.670 local terms energy: -99.801019 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -11.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -524.476044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.476044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.476044 (E_RNA) where: Base-Base interactions energy: -364.610 where: short stacking energy: -141.434 Base-Backbone interact. energy: -0.423 local terms energy: -159.442804 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -38.460 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: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -478.849501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.849501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.849501 (E_RNA) where: Base-Base interactions energy: -335.249 where: short stacking energy: -142.525 Base-Backbone interact. energy: -0.718 local terms energy: -142.883119 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -457.574128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.574128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.574128 (E_RNA) where: Base-Base interactions energy: -317.229 where: short stacking energy: -142.345 Base-Backbone interact. energy: -0.555 local terms energy: -139.790062 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -33.211 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: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -451.869561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.869561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.869561 (E_RNA) where: Base-Base interactions energy: -313.618 where: short stacking energy: -144.287 Base-Backbone interact. energy: 1.792 local terms energy: -140.043478 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -36.822 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: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -408.973723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.973723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.973723 (E_RNA) where: Base-Base interactions energy: -284.369 where: short stacking energy: -123.748 Base-Backbone interact. energy: -0.371 local terms energy: -124.234388 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -27.056 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: 129 Temperature: 1.150000 Total energy: -440.082130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.082130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.082130 (E_RNA) where: Base-Base interactions energy: -297.859 where: short stacking energy: -129.127 Base-Backbone interact. energy: -0.279 local terms energy: -141.943923 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -33.634 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: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -349.748645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.748645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.748645 (E_RNA) where: Base-Base interactions energy: -234.754 where: short stacking energy: -101.867 Base-Backbone interact. energy: -0.247 local terms energy: -114.747461 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -25.581 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: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -287.995715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.995715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.995715 (E_RNA) where: Base-Base interactions energy: -185.401 where: short stacking energy: -100.093 Base-Backbone interact. energy: 2.238 local terms energy: -104.833281 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -6.023 tors. eta vs tors. theta energy: -14.468 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: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -211.730551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.730551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.730551 (E_RNA) where: Base-Base interactions energy: -116.111 where: short stacking energy: -69.661 Base-Backbone interact. energy: -0.347 local terms energy: -95.271892 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -5.467 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: 129 Temperature: 1.350000 Total energy: -204.139818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.139818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.139818 (E_RNA) where: Base-Base interactions energy: -120.248 where: short stacking energy: -65.863 Base-Backbone interact. energy: 0.288 local terms energy: -84.180160 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -2.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -531.384905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.384905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.384905 (E_RNA) where: Base-Base interactions energy: -383.611 where: short stacking energy: -157.001 Base-Backbone interact. energy: -0.613 local terms energy: -147.160447 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -483.869269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.869269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.869269 (E_RNA) where: Base-Base interactions energy: -339.030 where: short stacking energy: -156.624 Base-Backbone interact. energy: -1.361 local terms energy: -143.477975 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -476.191644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.191644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.191644 (E_RNA) where: Base-Base interactions energy: -321.302 where: short stacking energy: -153.568 Base-Backbone interact. energy: -0.851 local terms energy: -154.038257 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -451.559496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.559496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.559496 (E_RNA) where: Base-Base interactions energy: -315.063 where: short stacking energy: -131.109 Base-Backbone interact. energy: 0.999 local terms energy: -137.494836 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -421.597065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.597065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.597065 (E_RNA) where: Base-Base interactions energy: -289.371 where: short stacking energy: -127.407 Base-Backbone interact. energy: 1.138 local terms energy: -133.364073 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -28.062 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: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -415.273884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.273884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.273884 (E_RNA) where: Base-Base interactions energy: -280.297 where: short stacking energy: -134.999 Base-Backbone interact. energy: -0.178 local terms energy: -134.799584 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -34.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -349.983404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.983404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.983404 (E_RNA) where: Base-Base interactions energy: -221.689 where: short stacking energy: -103.425 Base-Backbone interact. energy: -0.432 local terms energy: -127.862040 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -281.544343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.544343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.544343 (E_RNA) where: Base-Base interactions energy: -169.671 where: short stacking energy: -78.991 Base-Backbone interact. energy: -0.167 local terms energy: -111.706741 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -12.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -212.567980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.567980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.567980 (E_RNA) where: Base-Base interactions energy: -93.041 where: short stacking energy: -51.329 Base-Backbone interact. energy: -0.077 local terms energy: -119.450001 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -7.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -222.741904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.741904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.741904 (E_RNA) where: Base-Base interactions energy: -130.587 where: short stacking energy: -62.614 Base-Backbone interact. energy: -0.283 local terms energy: -91.871298 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -2.227 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: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -513.300567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.300567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.300567 (E_RNA) where: Base-Base interactions energy: -359.446 where: short stacking energy: -161.389 Base-Backbone interact. energy: 0.641 local terms energy: -154.495562 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -42.185 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: 131 Temperature: 0.950000 Total energy: -483.318968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.318968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.318968 (E_RNA) where: Base-Base interactions energy: -339.633 where: short stacking energy: -147.561 Base-Backbone interact. energy: -0.529 local terms energy: -143.157159 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -464.831386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.831386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.831386 (E_RNA) where: Base-Base interactions energy: -317.734 where: short stacking energy: -141.297 Base-Backbone interact. energy: -0.068 local terms energy: -147.029336 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -22.511 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: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -459.705128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.705128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.705128 (E_RNA) where: Base-Base interactions energy: -313.080 where: short stacking energy: -136.847 Base-Backbone interact. energy: -1.150 local terms energy: -145.474999 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -17.466 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: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -412.539791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.539791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.539791 (E_RNA) where: Base-Base interactions energy: -270.722 where: short stacking energy: -121.237 Base-Backbone interact. energy: -0.162 local terms energy: -141.655382 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -31.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -374.614811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.614811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.614811 (E_RNA) where: Base-Base interactions energy: -252.412 where: short stacking energy: -115.140 Base-Backbone interact. energy: -0.897 local terms energy: -121.305412 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -28.722 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: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -374.252211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.252211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.252211 (E_RNA) where: Base-Base interactions energy: -248.584 where: short stacking energy: -109.618 Base-Backbone interact. energy: -0.240 local terms energy: -125.428311 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -295.108902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.108902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.108902 (E_RNA) where: Base-Base interactions energy: -190.852 where: short stacking energy: -99.038 Base-Backbone interact. energy: -0.827 local terms energy: -103.430286 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -18.412 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: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -228.068038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.068038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.068038 (E_RNA) where: Base-Base interactions energy: -123.264 where: short stacking energy: -64.793 Base-Backbone interact. energy: 0.954 local terms energy: -105.758339 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -8.194 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: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -206.947066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.947066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.947066 (E_RNA) where: Base-Base interactions energy: -105.331 where: short stacking energy: -56.580 Base-Backbone interact. energy: -0.208 local terms energy: -101.408544 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -11.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -516.197943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.197943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.197943 (E_RNA) where: Base-Base interactions energy: -367.853 where: short stacking energy: -160.005 Base-Backbone interact. energy: -0.140 local terms energy: -148.204255 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -488.962023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.962023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.962023 (E_RNA) where: Base-Base interactions energy: -344.857 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.744 local terms energy: -143.361070 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -41.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -467.844953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.844953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.844953 (E_RNA) where: Base-Base interactions energy: -321.153 where: short stacking energy: -137.843 Base-Backbone interact. energy: -1.023 local terms energy: -145.669362 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -450.572659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.572659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.572659 (E_RNA) where: Base-Base interactions energy: -300.855 where: short stacking energy: -135.409 Base-Backbone interact. energy: -0.753 local terms energy: -148.965155 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -34.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -408.074535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.074535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.074535 (E_RNA) where: Base-Base interactions energy: -263.045 where: short stacking energy: -115.040 Base-Backbone interact. energy: 0.263 local terms energy: -145.292256 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -34.924 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -28.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -392.643784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.643784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.643784 (E_RNA) where: Base-Base interactions energy: -264.969 where: short stacking energy: -124.108 Base-Backbone interact. energy: 0.434 local terms energy: -128.108627 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -22.743 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: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -369.261384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.261384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.261384 (E_RNA) where: Base-Base interactions energy: -243.512 where: short stacking energy: -119.009 Base-Backbone interact. energy: -1.212 local terms energy: -124.537597 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -23.705 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: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -281.300932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.300932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.300932 (E_RNA) where: Base-Base interactions energy: -169.589 where: short stacking energy: -90.196 Base-Backbone interact. energy: -0.462 local terms energy: -111.249758 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -16.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -204.666046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.666046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.666046 (E_RNA) where: Base-Base interactions energy: -112.290 where: short stacking energy: -66.643 Base-Backbone interact. energy: -0.302 local terms energy: -92.073855 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -3.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -192.065498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.065498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.065498 (E_RNA) where: Base-Base interactions energy: -91.288 where: short stacking energy: -64.230 Base-Backbone interact. energy: -0.460 local terms energy: -100.316989 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -6.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -526.689571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.689571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.689571 (E_RNA) where: Base-Base interactions energy: -379.938 where: short stacking energy: -152.202 Base-Backbone interact. energy: -1.261 local terms energy: -145.490206 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -483.990625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.990625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.990625 (E_RNA) where: Base-Base interactions energy: -326.093 where: short stacking energy: -153.586 Base-Backbone interact. energy: -0.915 local terms energy: -156.982702 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -470.393940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.393940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.393940 (E_RNA) where: Base-Base interactions energy: -323.318 where: short stacking energy: -140.948 Base-Backbone interact. energy: -0.379 local terms energy: -146.697135 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -35.597 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: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -446.032770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.032770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.032770 (E_RNA) where: Base-Base interactions energy: -308.914 where: short stacking energy: -132.813 Base-Backbone interact. energy: -1.004 local terms energy: -136.115172 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -36.170 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: 133 Temperature: 1.100000 Total energy: -404.356204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.356204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.356204 (E_RNA) where: Base-Base interactions energy: -270.836 where: short stacking energy: -111.205 Base-Backbone interact. energy: -0.115 local terms energy: -133.405506 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -26.982 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: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -404.942153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.942153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.942153 (E_RNA) where: Base-Base interactions energy: -260.032 where: short stacking energy: -116.578 Base-Backbone interact. energy: -1.316 local terms energy: -143.593745 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -356.324360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.324360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.324360 (E_RNA) where: Base-Base interactions energy: -230.583 where: short stacking energy: -101.463 Base-Backbone interact. energy: -1.006 local terms energy: -124.735640 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -27.856 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: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -305.429258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.429258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.429258 (E_RNA) where: Base-Base interactions energy: -207.202 where: short stacking energy: -93.995 Base-Backbone interact. energy: -0.620 local terms energy: -97.606703 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -12.911 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: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -213.725042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.725042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.725042 (E_RNA) where: Base-Base interactions energy: -111.906 where: short stacking energy: -58.251 Base-Backbone interact. energy: 0.102 local terms energy: -101.920520 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -6.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -190.313284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.313284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.313284 (E_RNA) where: Base-Base interactions energy: -101.539 where: short stacking energy: -56.899 Base-Backbone interact. energy: -0.356 local terms energy: -88.418363 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -5.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -524.250023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.250023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.250023 (E_RNA) where: Base-Base interactions energy: -358.438 where: short stacking energy: -149.812 Base-Backbone interact. energy: -1.757 local terms energy: -164.055205 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -484.315261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.315261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.315261 (E_RNA) where: Base-Base interactions energy: -326.711 where: short stacking energy: -149.924 Base-Backbone interact. energy: -0.718 local terms energy: -156.885743 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -486.554102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.554102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.554102 (E_RNA) where: Base-Base interactions energy: -342.909 where: short stacking energy: -145.666 Base-Backbone interact. energy: 0.401 local terms energy: -144.046589 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -457.563235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.563235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.563235 (E_RNA) where: Base-Base interactions energy: -310.838 where: short stacking energy: -136.626 Base-Backbone interact. energy: -0.846 local terms energy: -145.880195 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -425.978189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.978189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.978189 (E_RNA) where: Base-Base interactions energy: -281.167 where: short stacking energy: -135.363 Base-Backbone interact. energy: 0.250 local terms energy: -145.061959 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -34.614 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: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -419.812842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.812842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.812842 (E_RNA) where: Base-Base interactions energy: -282.924 where: short stacking energy: -121.294 Base-Backbone interact. energy: -0.576 local terms energy: -136.312590 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -32.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -377.939180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.939180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.939180 (E_RNA) where: Base-Base interactions energy: -252.542 where: short stacking energy: -132.671 Base-Backbone interact. energy: 0.749 local terms energy: -126.146833 where: bonds (distance) C4'-P energy: -12.187 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -280.748536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.748536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.748536 (E_RNA) where: Base-Base interactions energy: -162.729 where: short stacking energy: -65.475 Base-Backbone interact. energy: -0.441 local terms energy: -117.577990 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -9.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -225.683016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.683016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.683016 (E_RNA) where: Base-Base interactions energy: -122.916 where: short stacking energy: -74.564 Base-Backbone interact. energy: 0.162 local terms energy: -102.928735 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -18.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -131.502224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.502224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.502224 (E_RNA) where: Base-Base interactions energy: -46.656 where: short stacking energy: -43.902 Base-Backbone interact. energy: -0.873 local terms energy: -83.973234 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: 2.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -524.424609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.424609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.424609 (E_RNA) where: Base-Base interactions energy: -378.173 where: short stacking energy: -159.911 Base-Backbone interact. energy: -0.568 local terms energy: -145.683563 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -21.745 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: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -499.613523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.613523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.613523 (E_RNA) where: Base-Base interactions energy: -342.967 where: short stacking energy: -153.117 Base-Backbone interact. energy: 0.139 local terms energy: -156.784864 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -36.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -485.618175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.618175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.618175 (E_RNA) where: Base-Base interactions energy: -331.640 where: short stacking energy: -137.577 Base-Backbone interact. energy: -0.122 local terms energy: -153.856119 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -23.911 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: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -469.343574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.343574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.343574 (E_RNA) where: Base-Base interactions energy: -324.411 where: short stacking energy: -141.442 Base-Backbone interact. energy: -0.159 local terms energy: -144.773457 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -23.497 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: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -425.568807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.568807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.568807 (E_RNA) where: Base-Base interactions energy: -280.181 where: short stacking energy: -132.251 Base-Backbone interact. energy: -1.226 local terms energy: -144.161054 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -399.919943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.919943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.919943 (E_RNA) where: Base-Base interactions energy: -276.360 where: short stacking energy: -117.547 Base-Backbone interact. energy: -0.333 local terms energy: -123.226772 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -27.296 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: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -367.434850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.434850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.434850 (E_RNA) where: Base-Base interactions energy: -240.276 where: short stacking energy: -100.686 Base-Backbone interact. energy: -1.216 local terms energy: -125.943111 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -17.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -249.280399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.280399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.280399 (E_RNA) where: Base-Base interactions energy: -149.543 where: short stacking energy: -91.696 Base-Backbone interact. energy: -0.512 local terms energy: -99.225373 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -19.795 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: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -287.307462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.307462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.307462 (E_RNA) where: Base-Base interactions energy: -172.311 where: short stacking energy: -85.011 Base-Backbone interact. energy: -1.201 local terms energy: -113.795412 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -18.170 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: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -191.125931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.125931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.125931 (E_RNA) where: Base-Base interactions energy: -92.462 where: short stacking energy: -45.080 Base-Backbone interact. energy: 3.578 local terms energy: -102.241587 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -3.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -518.062708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.062708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.062708 (E_RNA) where: Base-Base interactions energy: -358.397 where: short stacking energy: -151.102 Base-Backbone interact. energy: -1.518 local terms energy: -158.148515 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -44.244 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: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -493.196816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.196816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.196816 (E_RNA) where: Base-Base interactions energy: -345.915 where: short stacking energy: -158.118 Base-Backbone interact. energy: -0.200 local terms energy: -147.081661 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -478.369320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.369320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.369320 (E_RNA) where: Base-Base interactions energy: -326.950 where: short stacking energy: -157.891 Base-Backbone interact. energy: -0.854 local terms energy: -150.565082 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -479.175767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.175767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.175767 (E_RNA) where: Base-Base interactions energy: -332.947 where: short stacking energy: -158.088 Base-Backbone interact. energy: -0.445 local terms energy: -145.783746 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -429.079318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.079318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.079318 (E_RNA) where: Base-Base interactions energy: -282.048 where: short stacking energy: -138.820 Base-Backbone interact. energy: -0.071 local terms energy: -146.960396 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -18.473 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: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -413.597755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.597755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.597755 (E_RNA) where: Base-Base interactions energy: -284.549 where: short stacking energy: -123.651 Base-Backbone interact. energy: -0.189 local terms energy: -128.860299 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -25.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -372.983595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.983595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.983595 (E_RNA) where: Base-Base interactions energy: -236.680 where: short stacking energy: -135.245 Base-Backbone interact. energy: -1.476 local terms energy: -134.827523 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -37.267 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: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -240.443093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.443093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.443093 (E_RNA) where: Base-Base interactions energy: -135.525 where: short stacking energy: -73.628 Base-Backbone interact. energy: -0.297 local terms energy: -104.621235 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -13.991 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: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -263.942094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.942094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.942094 (E_RNA) where: Base-Base interactions energy: -159.754 where: short stacking energy: -82.046 Base-Backbone interact. energy: -0.919 local terms energy: -103.269673 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -14.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -206.282973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.282973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.282973 (E_RNA) where: Base-Base interactions energy: -107.607 where: short stacking energy: -56.500 Base-Backbone interact. energy: 0.829 local terms energy: -99.504870 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -4.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -530.852812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.852812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.852812 (E_RNA) where: Base-Base interactions energy: -369.033 where: short stacking energy: -149.049 Base-Backbone interact. energy: -0.205 local terms energy: -161.614675 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -42.595 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: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -485.201060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.201060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.201060 (E_RNA) where: Base-Base interactions energy: -330.497 where: short stacking energy: -149.031 Base-Backbone interact. energy: 1.348 local terms energy: -156.052820 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -466.914099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.914099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.914099 (E_RNA) where: Base-Base interactions energy: -331.049 where: short stacking energy: -141.562 Base-Backbone interact. energy: -0.365 local terms energy: -135.499381 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -34.517 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: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -473.439412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.439412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.439412 (E_RNA) where: Base-Base interactions energy: -326.909 where: short stacking energy: -154.450 Base-Backbone interact. energy: -0.116 local terms energy: -146.415028 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -21.270 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: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -391.990907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.990907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.990907 (E_RNA) where: Base-Base interactions energy: -261.775 where: short stacking energy: -116.387 Base-Backbone interact. energy: -0.971 local terms energy: -129.245015 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -27.718 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: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -382.998602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.998602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.998602 (E_RNA) where: Base-Base interactions energy: -232.746 where: short stacking energy: -118.676 Base-Backbone interact. energy: 0.984 local terms energy: -151.236441 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -31.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -375.083002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.083002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.083002 (E_RNA) where: Base-Base interactions energy: -260.286 where: short stacking energy: -107.750 Base-Backbone interact. energy: 4.407 local terms energy: -119.203875 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -307.600480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.600480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.600480 (E_RNA) where: Base-Base interactions energy: -185.163 where: short stacking energy: -97.889 Base-Backbone interact. energy: -0.419 local terms energy: -122.018170 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -21.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -220.349289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.349289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.349289 (E_RNA) where: Base-Base interactions energy: -117.361 where: short stacking energy: -57.261 Base-Backbone interact. energy: -1.076 local terms energy: -101.912292 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -7.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -204.073295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.073295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.073295 (E_RNA) where: Base-Base interactions energy: -106.849 where: short stacking energy: -60.229 Base-Backbone interact. energy: 2.686 local terms energy: -99.909783 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: 0.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -524.216956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.216956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.216956 (E_RNA) where: Base-Base interactions energy: -365.990 where: short stacking energy: -156.164 Base-Backbone interact. energy: -0.483 local terms energy: -157.743641 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -42.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -490.755687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.755687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.755687 (E_RNA) where: Base-Base interactions energy: -339.467 where: short stacking energy: -146.678 Base-Backbone interact. energy: 0.989 local terms energy: -152.277353 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -40.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -478.537368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.537368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.537368 (E_RNA) where: Base-Base interactions energy: -327.667 where: short stacking energy: -147.430 Base-Backbone interact. energy: -0.828 local terms energy: -150.041992 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -459.468420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.468420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.468420 (E_RNA) where: Base-Base interactions energy: -319.486 where: short stacking energy: -148.306 Base-Backbone interact. energy: -0.399 local terms energy: -139.583420 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -425.919632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.919632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.919632 (E_RNA) where: Base-Base interactions energy: -273.981 where: short stacking energy: -134.984 Base-Backbone interact. energy: -0.009 local terms energy: -151.929038 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -40.530 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: 138 Temperature: 1.150000 Total energy: -368.431834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.431834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.431834 (E_RNA) where: Base-Base interactions energy: -239.669 where: short stacking energy: -113.524 Base-Backbone interact. energy: -1.378 local terms energy: -127.384925 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -31.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -364.688073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.688073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.688073 (E_RNA) where: Base-Base interactions energy: -231.932 where: short stacking energy: -108.234 Base-Backbone interact. energy: -1.035 local terms energy: -131.721504 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -27.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -296.607631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.607631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.607631 (E_RNA) where: Base-Base interactions energy: -188.130 where: short stacking energy: -83.918 Base-Backbone interact. energy: -0.006 local terms energy: -108.471616 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -12.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -222.206995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.206995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.206995 (E_RNA) where: Base-Base interactions energy: -125.298 where: short stacking energy: -54.183 Base-Backbone interact. energy: -0.647 local terms energy: -96.261481 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -7.874 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: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -218.944965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.944965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.944965 (E_RNA) where: Base-Base interactions energy: -119.572 where: short stacking energy: -56.790 Base-Backbone interact. energy: -0.455 local terms energy: -98.918191 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -0.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -522.099228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.099228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.099228 (E_RNA) where: Base-Base interactions energy: -361.417 where: short stacking energy: -145.458 Base-Backbone interact. energy: -1.146 local terms energy: -159.536595 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -39.832 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: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -479.955640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.955640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.955640 (E_RNA) where: Base-Base interactions energy: -326.772 where: short stacking energy: -144.337 Base-Backbone interact. energy: 0.023 local terms energy: -153.206958 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -481.308234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.308234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.308234 (E_RNA) where: Base-Base interactions energy: -326.356 where: short stacking energy: -145.330 Base-Backbone interact. energy: -0.793 local terms energy: -154.158754 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -456.650980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.650980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.650980 (E_RNA) where: Base-Base interactions energy: -309.619 where: short stacking energy: -137.843 Base-Backbone interact. energy: -1.095 local terms energy: -145.936978 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -41.309 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: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -420.327120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.327120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.327120 (E_RNA) where: Base-Base interactions energy: -274.811 where: short stacking energy: -135.484 Base-Backbone interact. energy: 0.376 local terms energy: -145.892119 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -34.924 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: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -374.194819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.194819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.194819 (E_RNA) where: Base-Base interactions energy: -246.520 where: short stacking energy: -119.636 Base-Backbone interact. energy: 1.375 local terms energy: -129.049767 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -29.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -363.384465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.384465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.384465 (E_RNA) where: Base-Base interactions energy: -241.084 where: short stacking energy: -103.955 Base-Backbone interact. energy: -0.561 local terms energy: -121.739606 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -19.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -229.757070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.757070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.757070 (E_RNA) where: Base-Base interactions energy: -126.328 where: short stacking energy: -69.226 Base-Backbone interact. energy: -0.241 local terms energy: -103.187617 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -7.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -279.429317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.429317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.429317 (E_RNA) where: Base-Base interactions energy: -199.402 where: short stacking energy: -84.580 Base-Backbone interact. energy: -0.465 local terms energy: -79.562220 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -1.565 tors. eta vs tors. theta energy: -9.206 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: 139 Temperature: 1.350000 Total energy: -195.439791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.439791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.439791 (E_RNA) where: Base-Base interactions energy: -100.670 where: short stacking energy: -56.294 Base-Backbone interact. energy: -0.412 local terms energy: -94.357228 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -11.327 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -4.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -519.216819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.216819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.216819 (E_RNA) where: Base-Base interactions energy: -369.837 where: short stacking energy: -145.857 Base-Backbone interact. energy: -0.621 local terms energy: -148.758640 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -20.866 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: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -484.207469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.207469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.207469 (E_RNA) where: Base-Base interactions energy: -334.916 where: short stacking energy: -145.765 Base-Backbone interact. energy: -0.845 local terms energy: -148.446393 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -29.844 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: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -472.935067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.935067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.935067 (E_RNA) where: Base-Base interactions energy: -326.429 where: short stacking energy: -150.384 Base-Backbone interact. energy: -0.403 local terms energy: -146.103098 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -36.054 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: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -458.054381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.054381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.054381 (E_RNA) where: Base-Base interactions energy: -309.264 where: short stacking energy: -136.651 Base-Backbone interact. energy: 0.307 local terms energy: -149.097438 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -40.727 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: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -418.871937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.871937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.871937 (E_RNA) where: Base-Base interactions energy: -291.380 where: short stacking energy: -133.560 Base-Backbone interact. energy: -0.011 local terms energy: -127.480559 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -35.496 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: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -402.502439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.502439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.502439 (E_RNA) where: Base-Base interactions energy: -274.719 where: short stacking energy: -118.276 Base-Backbone interact. energy: -0.062 local terms energy: -127.721053 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -29.405 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: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -376.451978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.451978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.451978 (E_RNA) where: Base-Base interactions energy: -251.923 where: short stacking energy: -107.271 Base-Backbone interact. energy: -0.415 local terms energy: -124.113652 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -27.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -219.588892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.588892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.588892 (E_RNA) where: Base-Base interactions energy: -111.646 where: short stacking energy: -68.768 Base-Backbone interact. energy: 0.469 local terms energy: -108.412023 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -16.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -220.958728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.958728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.958728 (E_RNA) where: Base-Base interactions energy: -124.470 where: short stacking energy: -79.354 Base-Backbone interact. energy: -0.531 local terms energy: -95.957972 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -9.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -289.282248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.282248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.282248 (E_RNA) where: Base-Base interactions energy: -185.293 where: short stacking energy: -87.147 Base-Backbone interact. energy: 0.222 local terms energy: -104.211265 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -8.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -532.492454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.492454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.492454 (E_RNA) where: Base-Base interactions energy: -372.068 where: short stacking energy: -160.515 Base-Backbone interact. energy: -0.369 local terms energy: -160.055637 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -484.014755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.014755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.014755 (E_RNA) where: Base-Base interactions energy: -323.969 where: short stacking energy: -149.993 Base-Backbone interact. energy: -0.803 local terms energy: -159.242145 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -462.278986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.278986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.278986 (E_RNA) where: Base-Base interactions energy: -309.448 where: short stacking energy: -136.417 Base-Backbone interact. energy: -0.555 local terms energy: -152.276314 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -42.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -421.715932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.715932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.715932 (E_RNA) where: Base-Base interactions energy: -280.334 where: short stacking energy: -136.060 Base-Backbone interact. energy: -0.130 local terms energy: -141.251465 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -32.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -435.408456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.408456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.408456 (E_RNA) where: Base-Base interactions energy: -297.846 where: short stacking energy: -128.647 Base-Backbone interact. energy: -0.609 local terms energy: -136.953393 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -33.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -398.811647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.811647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.811647 (E_RNA) where: Base-Base interactions energy: -266.696 where: short stacking energy: -118.951 Base-Backbone interact. energy: -0.164 local terms energy: -131.951690 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -377.301399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.301399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.301399 (E_RNA) where: Base-Base interactions energy: -259.572 where: short stacking energy: -120.464 Base-Backbone interact. energy: -1.188 local terms energy: -116.542040 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -26.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -255.244494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.244494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.244494 (E_RNA) where: Base-Base interactions energy: -149.157 where: short stacking energy: -79.763 Base-Backbone interact. energy: 1.017 local terms energy: -107.104500 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -11.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -226.517052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.517052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.517052 (E_RNA) where: Base-Base interactions energy: -127.295 where: short stacking energy: -61.754 Base-Backbone interact. energy: 0.794 local terms energy: -100.016234 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -3.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -282.845943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.845943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.845943 (E_RNA) where: Base-Base interactions energy: -170.949 where: short stacking energy: -78.210 Base-Backbone interact. energy: -0.922 local terms energy: -110.975085 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -10.305 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: 142 Temperature: 0.900000 Total energy: -533.448769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.448769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.448769 (E_RNA) where: Base-Base interactions energy: -379.775 where: short stacking energy: -154.074 Base-Backbone interact. energy: -0.767 local terms energy: -152.906695 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -42.096 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: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -486.868268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.868268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.868268 (E_RNA) where: Base-Base interactions energy: -330.601 where: short stacking energy: -152.460 Base-Backbone interact. energy: -0.245 local terms energy: -156.022712 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -43.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -473.280986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.280986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.280986 (E_RNA) where: Base-Base interactions energy: -321.933 where: short stacking energy: -141.295 Base-Backbone interact. energy: -1.712 local terms energy: -149.635483 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -433.285352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.285352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.285352 (E_RNA) where: Base-Base interactions energy: -296.346 where: short stacking energy: -146.671 Base-Backbone interact. energy: -0.150 local terms energy: -136.789783 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -440.255748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.255748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.255748 (E_RNA) where: Base-Base interactions energy: -295.647 where: short stacking energy: -131.090 Base-Backbone interact. energy: -0.247 local terms energy: -144.361937 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -19.595 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: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -405.207447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.207447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.207447 (E_RNA) where: Base-Base interactions energy: -260.050 where: short stacking energy: -112.537 Base-Backbone interact. energy: -0.836 local terms energy: -144.321429 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -30.368 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: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -368.688651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.688651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.688651 (E_RNA) where: Base-Base interactions energy: -247.550 where: short stacking energy: -112.286 Base-Backbone interact. energy: -0.190 local terms energy: -120.948735 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -30.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -218.294057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.294057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.294057 (E_RNA) where: Base-Base interactions energy: -121.181 where: short stacking energy: -60.198 Base-Backbone interact. energy: -0.737 local terms energy: -96.376016 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -7.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -297.141411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.141411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.141411 (E_RNA) where: Base-Base interactions energy: -189.375 where: short stacking energy: -90.787 Base-Backbone interact. energy: -0.016 local terms energy: -107.749708 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -14.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -204.455673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.455673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.455673 (E_RNA) where: Base-Base interactions energy: -111.511 where: short stacking energy: -65.797 Base-Backbone interact. energy: -0.447 local terms energy: -92.497815 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -5.701 tors. eta vs tors. theta energy: -10.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -521.784563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.784563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.784563 (E_RNA) where: Base-Base interactions energy: -369.471 where: short stacking energy: -149.504 Base-Backbone interact. energy: -0.204 local terms energy: -152.108976 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -39.758 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: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -457.349284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.349284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.349284 (E_RNA) where: Base-Base interactions energy: -309.055 where: short stacking energy: -138.529 Base-Backbone interact. energy: -0.522 local terms energy: -147.771970 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -478.166835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.166835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.166835 (E_RNA) where: Base-Base interactions energy: -333.538 where: short stacking energy: -148.874 Base-Backbone interact. energy: 1.398 local terms energy: -146.026830 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -455.377925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.377925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.377925 (E_RNA) where: Base-Base interactions energy: -294.235 where: short stacking energy: -135.808 Base-Backbone interact. energy: -0.562 local terms energy: -160.580548 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -418.152128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.152128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.152128 (E_RNA) where: Base-Base interactions energy: -283.423 where: short stacking energy: -135.386 Base-Backbone interact. energy: 0.540 local terms energy: -135.269309 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -404.467194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.467194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.467194 (E_RNA) where: Base-Base interactions energy: -284.059 where: short stacking energy: -123.414 Base-Backbone interact. energy: -0.168 local terms energy: -120.239247 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -24.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -353.954658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.954658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.954658 (E_RNA) where: Base-Base interactions energy: -235.720 where: short stacking energy: -99.394 Base-Backbone interact. energy: 0.517 local terms energy: -118.752375 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -21.244 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: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -323.855114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.855114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.855114 (E_RNA) where: Base-Base interactions energy: -212.142 where: short stacking energy: -103.932 Base-Backbone interact. energy: -1.325 local terms energy: -110.387818 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -20.690 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: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -232.046642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.046642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.046642 (E_RNA) where: Base-Base interactions energy: -121.850 where: short stacking energy: -77.283 Base-Backbone interact. energy: -0.247 local terms energy: -109.949340 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -17.981 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: 143 Temperature: 1.350000 Total energy: -219.442109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.442109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.442109 (E_RNA) where: Base-Base interactions energy: -131.535 where: short stacking energy: -75.672 Base-Backbone interact. energy: 1.378 local terms energy: -89.285055 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -10.621 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: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -521.723762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.723762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.723762 (E_RNA) where: Base-Base interactions energy: -371.073 where: short stacking energy: -143.764 Base-Backbone interact. energy: -0.998 local terms energy: -149.652745 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -469.477956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.477956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.477956 (E_RNA) where: Base-Base interactions energy: -312.897 where: short stacking energy: -153.291 Base-Backbone interact. energy: 0.916 local terms energy: -157.496686 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -468.732683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.732683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.732683 (E_RNA) where: Base-Base interactions energy: -319.327 where: short stacking energy: -140.425 Base-Backbone interact. energy: 0.707 local terms energy: -150.112365 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -459.501746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.501746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.501746 (E_RNA) where: Base-Base interactions energy: -324.118 where: short stacking energy: -156.070 Base-Backbone interact. energy: 0.760 local terms energy: -136.143640 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -41.703 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: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -424.633640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.633640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.633640 (E_RNA) where: Base-Base interactions energy: -286.521 where: short stacking energy: -125.934 Base-Backbone interact. energy: 3.305 local terms energy: -141.418087 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -34.460 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: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -406.094455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.094455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.094455 (E_RNA) where: Base-Base interactions energy: -284.119 where: short stacking energy: -117.729 Base-Backbone interact. energy: 0.337 local terms energy: -122.312501 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -24.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -319.697935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.697935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.697935 (E_RNA) where: Base-Base interactions energy: -195.970 where: short stacking energy: -116.125 Base-Backbone interact. energy: -0.586 local terms energy: -123.142557 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -14.751 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: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -344.884304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.884304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.884304 (E_RNA) where: Base-Base interactions energy: -221.684 where: short stacking energy: -102.000 Base-Backbone interact. energy: 1.065 local terms energy: -124.265461 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -22.410 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: 144 Temperature: 1.300000 Total energy: -211.648352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.648352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.648352 (E_RNA) where: Base-Base interactions energy: -117.019 where: short stacking energy: -74.187 Base-Backbone interact. energy: 0.194 local terms energy: -94.822636 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -12.890 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: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -212.731720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.731720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.731720 (E_RNA) where: Base-Base interactions energy: -116.209 where: short stacking energy: -68.262 Base-Backbone interact. energy: -0.049 local terms energy: -96.473364 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -7.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -541.168007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.168007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.168007 (E_RNA) where: Base-Base interactions energy: -380.759 where: short stacking energy: -158.430 Base-Backbone interact. energy: -0.584 local terms energy: -159.825248 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -44.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -477.250379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.250379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.250379 (E_RNA) where: Base-Base interactions energy: -324.322 where: short stacking energy: -147.139 Base-Backbone interact. energy: 1.212 local terms energy: -154.140218 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -39.140 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: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -465.667170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.667170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.667170 (E_RNA) where: Base-Base interactions energy: -328.761 where: short stacking energy: -141.551 Base-Backbone interact. energy: -0.109 local terms energy: -136.796658 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -29.467 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: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -466.214656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.214656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.214656 (E_RNA) where: Base-Base interactions energy: -326.393 where: short stacking energy: -144.437 Base-Backbone interact. energy: -0.309 local terms energy: -139.511799 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -403.704942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.704942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.704942 (E_RNA) where: Base-Base interactions energy: -262.486 where: short stacking energy: -118.898 Base-Backbone interact. energy: -0.166 local terms energy: -141.053525 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -412.613014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.613014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.613014 (E_RNA) where: Base-Base interactions energy: -271.152 where: short stacking energy: -113.088 Base-Backbone interact. energy: -0.294 local terms energy: -141.166983 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -27.514 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: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -327.718685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.718685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.718685 (E_RNA) where: Base-Base interactions energy: -205.486 where: short stacking energy: -109.615 Base-Backbone interact. energy: -1.266 local terms energy: -120.965794 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -21.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -323.608980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.608980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.608980 (E_RNA) where: Base-Base interactions energy: -219.841 where: short stacking energy: -92.286 Base-Backbone interact. energy: -0.671 local terms energy: -103.096984 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -15.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -216.433439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.433439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.433439 (E_RNA) where: Base-Base interactions energy: -117.618 where: short stacking energy: -70.468 Base-Backbone interact. energy: -0.460 local terms energy: -98.355063 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -11.379 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: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -206.997897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.997897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.997897 (E_RNA) where: Base-Base interactions energy: -107.281 where: short stacking energy: -61.698 Base-Backbone interact. energy: 1.665 local terms energy: -101.382267 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -4.964 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: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -524.940264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.940264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.940264 (E_RNA) where: Base-Base interactions energy: -354.945 where: short stacking energy: -159.154 Base-Backbone interact. energy: -0.608 local terms energy: -169.386541 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -490.311640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.311640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.311640 (E_RNA) where: Base-Base interactions energy: -337.971 where: short stacking energy: -150.323 Base-Backbone interact. energy: -0.457 local terms energy: -151.883385 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -456.748784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.748784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.748784 (E_RNA) where: Base-Base interactions energy: -312.354 where: short stacking energy: -149.475 Base-Backbone interact. energy: -0.396 local terms energy: -143.998151 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -35.609 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: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -456.099308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.099308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.099308 (E_RNA) where: Base-Base interactions energy: -320.258 where: short stacking energy: -138.523 Base-Backbone interact. energy: 0.234 local terms energy: -136.075281 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -36.981 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: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -421.299650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.299650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.299650 (E_RNA) where: Base-Base interactions energy: -286.499 where: short stacking energy: -124.193 Base-Backbone interact. energy: -0.751 local terms energy: -134.049683 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -14.018 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: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -415.845202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.845202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.845202 (E_RNA) where: Base-Base interactions energy: -287.013 where: short stacking energy: -127.150 Base-Backbone interact. energy: -0.066 local terms energy: -128.766005 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -319.493032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.493032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.493032 (E_RNA) where: Base-Base interactions energy: -210.582 where: short stacking energy: -97.051 Base-Backbone interact. energy: 1.194 local terms energy: -110.105272 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -17.283 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: 146 Temperature: 1.250000 Total energy: -320.637280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.637280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.637280 (E_RNA) where: Base-Base interactions energy: -195.846 where: short stacking energy: -104.364 Base-Backbone interact. energy: -0.030 local terms energy: -124.761161 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -22.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -231.753323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.753323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.753323 (E_RNA) where: Base-Base interactions energy: -133.077 where: short stacking energy: -73.875 Base-Backbone interact. energy: -0.369 local terms energy: -98.308050 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -3.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -198.295861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.295861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.295861 (E_RNA) where: Base-Base interactions energy: -107.604 where: short stacking energy: -57.317 Base-Backbone interact. energy: -1.273 local terms energy: -89.418892 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -6.372 tors. eta vs tors. theta energy: -7.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -526.797503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.797503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.797503 (E_RNA) where: Base-Base interactions energy: -372.193 where: short stacking energy: -156.934 Base-Backbone interact. energy: 0.273 local terms energy: -154.877513 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -486.319817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.319817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.319817 (E_RNA) where: Base-Base interactions energy: -333.157 where: short stacking energy: -148.560 Base-Backbone interact. energy: 0.809 local terms energy: -153.971295 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -478.694859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.694859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.694859 (E_RNA) where: Base-Base interactions energy: -321.954 where: short stacking energy: -140.337 Base-Backbone interact. energy: -0.220 local terms energy: -156.520590 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -22.425 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: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -465.183739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.183739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.183739 (E_RNA) where: Base-Base interactions energy: -322.968 where: short stacking energy: -143.547 Base-Backbone interact. energy: -0.998 local terms energy: -141.217887 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -427.564799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.564799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.564799 (E_RNA) where: Base-Base interactions energy: -283.051 where: short stacking energy: -126.586 Base-Backbone interact. energy: -1.313 local terms energy: -143.200959 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -35.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -415.331651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.331651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.331651 (E_RNA) where: Base-Base interactions energy: -276.773 where: short stacking energy: -126.569 Base-Backbone interact. energy: -0.677 local terms energy: -137.882084 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -322.503630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.503630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.503630 (E_RNA) where: Base-Base interactions energy: -210.131 where: short stacking energy: -99.953 Base-Backbone interact. energy: -0.503 local terms energy: -111.870370 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -17.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -313.916062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.916062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.916062 (E_RNA) where: Base-Base interactions energy: -197.174 where: short stacking energy: -97.332 Base-Backbone interact. energy: -0.251 local terms energy: -116.490697 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -19.678 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: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -231.823587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.823587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.823587 (E_RNA) where: Base-Base interactions energy: -125.084 where: short stacking energy: -79.913 Base-Backbone interact. energy: -0.286 local terms energy: -106.453737 where: bonds (distance) C4'-P energy: -10.806 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -18.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -197.798596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.798596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.798596 (E_RNA) where: Base-Base interactions energy: -100.846 where: short stacking energy: -56.818 Base-Backbone interact. energy: -0.539 local terms energy: -96.412976 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -3.364 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: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -488.157126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.157126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.157126 (E_RNA) where: Base-Base interactions energy: -337.124 where: short stacking energy: -143.976 Base-Backbone interact. energy: -0.736 local terms energy: -150.297368 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -510.421181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.421181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.421181 (E_RNA) where: Base-Base interactions energy: -367.505 where: short stacking energy: -147.632 Base-Backbone interact. energy: -0.697 local terms energy: -142.219651 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -480.720737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.720737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.720737 (E_RNA) where: Base-Base interactions energy: -322.087 where: short stacking energy: -158.374 Base-Backbone interact. energy: -0.435 local terms energy: -158.199597 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -37.187 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: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -465.281989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.281989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.281989 (E_RNA) where: Base-Base interactions energy: -304.758 where: short stacking energy: -139.466 Base-Backbone interact. energy: -0.257 local terms energy: -160.267135 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -414.663476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.663476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.663476 (E_RNA) where: Base-Base interactions energy: -284.779 where: short stacking energy: -131.372 Base-Backbone interact. energy: 0.847 local terms energy: -130.731227 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -32.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -402.294602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.294602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.294602 (E_RNA) where: Base-Base interactions energy: -266.509 where: short stacking energy: -120.728 Base-Backbone interact. energy: -1.118 local terms energy: -134.667758 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -34.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -385.908368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.908368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.908368 (E_RNA) where: Base-Base interactions energy: -258.998 where: short stacking energy: -116.076 Base-Backbone interact. energy: -0.112 local terms energy: -126.797963 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -17.223 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: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -327.406881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.406881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.406881 (E_RNA) where: Base-Base interactions energy: -215.508 where: short stacking energy: -97.347 Base-Backbone interact. energy: -0.638 local terms energy: -111.260888 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -23.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -211.881919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.881919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.881919 (E_RNA) where: Base-Base interactions energy: -106.614 where: short stacking energy: -61.848 Base-Backbone interact. energy: 0.591 local terms energy: -105.858847 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -9.228 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: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -207.807377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.807377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.807377 (E_RNA) where: Base-Base interactions energy: -119.350 where: short stacking energy: -67.258 Base-Backbone interact. energy: 0.518 local terms energy: -88.974955 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -3.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -491.941883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.941883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.941883 (E_RNA) where: Base-Base interactions energy: -332.960 where: short stacking energy: -163.693 Base-Backbone interact. energy: -0.141 local terms energy: -158.840523 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -38.441 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: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -524.469421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.469421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.469421 (E_RNA) where: Base-Base interactions energy: -371.256 where: short stacking energy: -152.522 Base-Backbone interact. energy: -0.628 local terms energy: -152.585888 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -43.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -470.460842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.460842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.460842 (E_RNA) where: Base-Base interactions energy: -326.375 where: short stacking energy: -151.588 Base-Backbone interact. energy: -1.167 local terms energy: -142.919405 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -449.529282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.529282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.529282 (E_RNA) where: Base-Base interactions energy: -310.551 where: short stacking energy: -135.068 Base-Backbone interact. energy: -0.951 local terms energy: -138.027070 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -31.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -425.694779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.694779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.694779 (E_RNA) where: Base-Base interactions energy: -290.611 where: short stacking energy: -116.200 Base-Backbone interact. energy: -1.386 local terms energy: -133.697046 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -30.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -420.754866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.754866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.754866 (E_RNA) where: Base-Base interactions energy: -281.350 where: short stacking energy: -125.859 Base-Backbone interact. energy: -0.266 local terms energy: -139.139332 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -406.638200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.638200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.638200 (E_RNA) where: Base-Base interactions energy: -262.432 where: short stacking energy: -133.965 Base-Backbone interact. energy: -0.064 local terms energy: -144.141677 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -312.992082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.992082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.992082 (E_RNA) where: Base-Base interactions energy: -202.127 where: short stacking energy: -91.950 Base-Backbone interact. energy: -0.511 local terms energy: -110.354287 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -14.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -218.392243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.392243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.392243 (E_RNA) where: Base-Base interactions energy: -123.796 where: short stacking energy: -77.967 Base-Backbone interact. energy: -0.441 local terms energy: -94.155671 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -7.445 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: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -202.873730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.873730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.873730 (E_RNA) where: Base-Base interactions energy: -120.902 where: short stacking energy: -51.033 Base-Backbone interact. energy: -0.490 local terms energy: -81.482160 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -5.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -531.872831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.872831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.872831 (E_RNA) where: Base-Base interactions energy: -375.723 where: short stacking energy: -165.886 Base-Backbone interact. energy: -0.396 local terms energy: -155.753382 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -44.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -482.323838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.323838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.323838 (E_RNA) where: Base-Base interactions energy: -326.879 where: short stacking energy: -150.849 Base-Backbone interact. energy: -0.063 local terms energy: -155.382392 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -457.733888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.733888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.733888 (E_RNA) where: Base-Base interactions energy: -315.638 where: short stacking energy: -131.572 Base-Backbone interact. energy: 0.459 local terms energy: -142.555065 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -478.055565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.055565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.055565 (E_RNA) where: Base-Base interactions energy: -328.461 where: short stacking energy: -157.331 Base-Backbone interact. energy: -0.182 local terms energy: -149.412036 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -421.653875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.653875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.653875 (E_RNA) where: Base-Base interactions energy: -287.051 where: short stacking energy: -129.492 Base-Backbone interact. energy: 0.906 local terms energy: -135.509101 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -33.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -418.536628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.536628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.536628 (E_RNA) where: Base-Base interactions energy: -290.848 where: short stacking energy: -129.493 Base-Backbone interact. energy: -1.679 local terms energy: -126.009461 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -34.700 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: 150 Temperature: 1.200000 Total energy: -412.999881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.999881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.999881 (E_RNA) where: Base-Base interactions energy: -277.388 where: short stacking energy: -123.739 Base-Backbone interact. energy: -0.354 local terms energy: -135.258094 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -34.060 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: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -327.403144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.403144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.403144 (E_RNA) where: Base-Base interactions energy: -197.278 where: short stacking energy: -101.427 Base-Backbone interact. energy: 1.203 local terms energy: -131.327571 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -31.646 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: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -246.443039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.443039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.443039 (E_RNA) where: Base-Base interactions energy: -151.595 where: short stacking energy: -75.267 Base-Backbone interact. energy: -0.270 local terms energy: -94.577950 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -11.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -196.649268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.649268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.649268 (E_RNA) where: Base-Base interactions energy: -99.533 where: short stacking energy: -61.870 Base-Backbone interact. energy: -0.366 local terms energy: -96.750528 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -3.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -524.591163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.591163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.591163 (E_RNA) where: Base-Base interactions energy: -375.112 where: short stacking energy: -143.740 Base-Backbone interact. energy: 2.989 local terms energy: -152.467900 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -35.858 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: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -490.449689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.449689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.449689 (E_RNA) where: Base-Base interactions energy: -341.981 where: short stacking energy: -150.751 Base-Backbone interact. energy: -0.188 local terms energy: -148.281034 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -473.263374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.263374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.263374 (E_RNA) where: Base-Base interactions energy: -317.410 where: short stacking energy: -140.878 Base-Backbone interact. energy: -0.475 local terms energy: -155.379022 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -32.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -451.327755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.327755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.327755 (E_RNA) where: Base-Base interactions energy: -300.923 where: short stacking energy: -136.340 Base-Backbone interact. energy: -0.415 local terms energy: -149.989205 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -37.845 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: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -425.122288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.122288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.122288 (E_RNA) where: Base-Base interactions energy: -284.996 where: short stacking energy: -132.231 Base-Backbone interact. energy: -0.215 local terms energy: -139.910984 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -30.288 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: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -413.667032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.667032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.667032 (E_RNA) where: Base-Base interactions energy: -276.370 where: short stacking energy: -128.158 Base-Backbone interact. energy: -0.294 local terms energy: -137.002857 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -37.013 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: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -384.517740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.517740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.517740 (E_RNA) where: Base-Base interactions energy: -258.639 where: short stacking energy: -113.961 Base-Backbone interact. energy: -0.307 local terms energy: -125.572178 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -25.501 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: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -323.995414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.995414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.995414 (E_RNA) where: Base-Base interactions energy: -209.639 where: short stacking energy: -106.236 Base-Backbone interact. energy: -0.241 local terms energy: -114.115578 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -18.783 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: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -310.928805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.928805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.928805 (E_RNA) where: Base-Base interactions energy: -195.958 where: short stacking energy: -85.019 Base-Backbone interact. energy: -0.550 local terms energy: -114.420878 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -17.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -196.614175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.614175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.614175 (E_RNA) where: Base-Base interactions energy: -101.616 where: short stacking energy: -54.445 Base-Backbone interact. energy: -1.101 local terms energy: -93.897300 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -8.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -506.330584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.330584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.330584 (E_RNA) where: Base-Base interactions energy: -369.346 where: short stacking energy: -147.692 Base-Backbone interact. energy: -0.044 local terms energy: -136.939798 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -30.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -475.085524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.085524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.085524 (E_RNA) where: Base-Base interactions energy: -334.753 where: short stacking energy: -141.973 Base-Backbone interact. energy: -0.418 local terms energy: -139.914749 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -468.998270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.998270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.998270 (E_RNA) where: Base-Base interactions energy: -314.887 where: short stacking energy: -140.530 Base-Backbone interact. energy: -0.867 local terms energy: -153.244516 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -36.068 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -468.554171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.554171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.554171 (E_RNA) where: Base-Base interactions energy: -318.105 where: short stacking energy: -148.224 Base-Backbone interact. energy: -0.159 local terms energy: -150.290632 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -433.771860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.771860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.771860 (E_RNA) where: Base-Base interactions energy: -281.020 where: short stacking energy: -147.306 Base-Backbone interact. energy: -0.098 local terms energy: -152.654209 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -421.875541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.875541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.875541 (E_RNA) where: Base-Base interactions energy: -278.235 where: short stacking energy: -133.642 Base-Backbone interact. energy: -0.936 local terms energy: -142.704067 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -34.885 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: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -400.003219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.003219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.003219 (E_RNA) where: Base-Base interactions energy: -284.461 where: short stacking energy: -117.740 Base-Backbone interact. energy: -0.407 local terms energy: -115.134850 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -16.687 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: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -325.399476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.399476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.399476 (E_RNA) where: Base-Base interactions energy: -202.812 where: short stacking energy: -91.300 Base-Backbone interact. energy: -0.275 local terms energy: -122.312490 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -21.653 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: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -314.130470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.130470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.130470 (E_RNA) where: Base-Base interactions energy: -200.606 where: short stacking energy: -85.188 Base-Backbone interact. energy: -0.124 local terms energy: -113.400467 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -12.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -199.123276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.123276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.123276 (E_RNA) where: Base-Base interactions energy: -116.728 where: short stacking energy: -57.606 Base-Backbone interact. energy: -0.371 local terms energy: -82.024582 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: 3.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -515.342259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.342259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.342259 (E_RNA) where: Base-Base interactions energy: -374.025 where: short stacking energy: -147.918 Base-Backbone interact. energy: -0.502 local terms energy: -140.815278 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -35.393 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: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -460.762119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.762119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.762119 (E_RNA) where: Base-Base interactions energy: -318.177 where: short stacking energy: -140.344 Base-Backbone interact. energy: -0.634 local terms energy: -141.951448 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -32.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -461.831483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.831483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.831483 (E_RNA) where: Base-Base interactions energy: -326.128 where: short stacking energy: -151.244 Base-Backbone interact. energy: 0.542 local terms energy: -136.246009 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -39.662 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: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -444.812249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.812249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.812249 (E_RNA) where: Base-Base interactions energy: -289.938 where: short stacking energy: -148.519 Base-Backbone interact. energy: -0.124 local terms energy: -154.750368 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -45.371 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: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -467.881868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.881868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.881868 (E_RNA) where: Base-Base interactions energy: -319.302 where: short stacking energy: -139.630 Base-Backbone interact. energy: -0.265 local terms energy: -148.314599 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -411.468791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.468791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.468791 (E_RNA) where: Base-Base interactions energy: -292.495 where: short stacking energy: -123.539 Base-Backbone interact. energy: -0.026 local terms energy: -118.948101 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -28.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -405.179095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.179095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.179095 (E_RNA) where: Base-Base interactions energy: -277.637 where: short stacking energy: -119.684 Base-Backbone interact. energy: -1.380 local terms energy: -126.161920 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -29.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -327.749552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.749552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.749552 (E_RNA) where: Base-Base interactions energy: -206.369 where: short stacking energy: -99.396 Base-Backbone interact. energy: -0.146 local terms energy: -121.234557 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -25.715 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: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -301.215131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.215131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.215131 (E_RNA) where: Base-Base interactions energy: -195.157 where: short stacking energy: -96.235 Base-Backbone interact. energy: 0.387 local terms energy: -106.445804 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -19.677 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: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -217.419553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.419553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.419553 (E_RNA) where: Base-Base interactions energy: -121.757 where: short stacking energy: -72.474 Base-Backbone interact. energy: -0.332 local terms energy: -95.330149 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -14.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -528.343029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.343029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.343029 (E_RNA) where: Base-Base interactions energy: -374.812 where: short stacking energy: -160.146 Base-Backbone interact. energy: 2.058 local terms energy: -155.589000 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -468.741263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.741263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.741263 (E_RNA) where: Base-Base interactions energy: -320.929 where: short stacking energy: -144.296 Base-Backbone interact. energy: 0.444 local terms energy: -148.256030 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -17.954 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: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -462.974540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.974540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.974540 (E_RNA) where: Base-Base interactions energy: -319.725 where: short stacking energy: -148.796 Base-Backbone interact. energy: -0.510 local terms energy: -142.739843 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -39.799 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: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -450.107781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.107781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.107781 (E_RNA) where: Base-Base interactions energy: -289.258 where: short stacking energy: -152.041 Base-Backbone interact. energy: -0.448 local terms energy: -160.402145 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -43.382 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: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -455.235053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.235053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.235053 (E_RNA) where: Base-Base interactions energy: -307.810 where: short stacking energy: -131.254 Base-Backbone interact. energy: -0.265 local terms energy: -147.160300 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -33.594 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: 154 Temperature: 1.150000 Total energy: -393.627210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.627210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.627210 (E_RNA) where: Base-Base interactions energy: -270.409 where: short stacking energy: -121.996 Base-Backbone interact. energy: -0.352 local terms energy: -122.866071 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -19.538 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: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -358.978295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.978295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.978295 (E_RNA) where: Base-Base interactions energy: -230.064 where: short stacking energy: -112.952 Base-Backbone interact. energy: 0.746 local terms energy: -129.659864 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -27.925 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: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -374.035137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.035137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.035137 (E_RNA) where: Base-Base interactions energy: -251.086 where: short stacking energy: -103.602 Base-Backbone interact. energy: -0.103 local terms energy: -122.845927 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -13.768 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: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -300.025933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.025933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.025933 (E_RNA) where: Base-Base interactions energy: -179.835 where: short stacking energy: -82.874 Base-Backbone interact. energy: -0.167 local terms energy: -120.023548 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -20.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -217.653058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.653058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.653058 (E_RNA) where: Base-Base interactions energy: -119.027 where: short stacking energy: -71.349 Base-Backbone interact. energy: -0.404 local terms energy: -98.222109 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -12.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -520.954457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.954457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.954457 (E_RNA) where: Base-Base interactions energy: -360.414 where: short stacking energy: -147.565 Base-Backbone interact. energy: -0.941 local terms energy: -159.599443 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -483.281078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.281078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.281078 (E_RNA) where: Base-Base interactions energy: -334.740 where: short stacking energy: -146.604 Base-Backbone interact. energy: -0.110 local terms energy: -148.431221 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -21.133 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: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -460.984457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.984457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.984457 (E_RNA) where: Base-Base interactions energy: -321.135 where: short stacking energy: -138.592 Base-Backbone interact. energy: -0.167 local terms energy: -139.682361 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -462.400269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.400269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.400269 (E_RNA) where: Base-Base interactions energy: -315.765 where: short stacking energy: -149.828 Base-Backbone interact. energy: -0.924 local terms energy: -145.711236 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -21.148 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: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -469.066147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.066147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.066147 (E_RNA) where: Base-Base interactions energy: -322.655 where: short stacking energy: -147.205 Base-Backbone interact. energy: 0.646 local terms energy: -147.057716 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -346.388007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.388007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.388007 (E_RNA) where: Base-Base interactions energy: -211.899 where: short stacking energy: -100.086 Base-Backbone interact. energy: -0.296 local terms energy: -134.193703 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -21.599 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: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -376.232880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.232880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.232880 (E_RNA) where: Base-Base interactions energy: -253.973 where: short stacking energy: -100.411 Base-Backbone interact. energy: -1.128 local terms energy: -121.131293 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -24.139 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: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -354.900305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.900305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.900305 (E_RNA) where: Base-Base interactions energy: -248.958 where: short stacking energy: -106.285 Base-Backbone interact. energy: 0.640 local terms energy: -106.582710 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -5.701 tors. eta vs tors. theta energy: -24.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -299.186754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.186754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.186754 (E_RNA) where: Base-Base interactions energy: -196.847 where: short stacking energy: -84.075 Base-Backbone interact. energy: -1.080 local terms energy: -101.259902 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -15.043 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: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -210.607247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.607247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.607247 (E_RNA) where: Base-Base interactions energy: -116.412 where: short stacking energy: -75.225 Base-Backbone interact. energy: 1.449 local terms energy: -95.645047 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -11.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -521.155626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.155626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.155626 (E_RNA) where: Base-Base interactions energy: -370.535 where: short stacking energy: -146.275 Base-Backbone interact. energy: 1.773 local terms energy: -152.393615 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -42.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -478.736659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.736659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.736659 (E_RNA) where: Base-Base interactions energy: -328.677 where: short stacking energy: -146.989 Base-Backbone interact. energy: -0.666 local terms energy: -149.393306 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -456.673037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.673037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.673037 (E_RNA) where: Base-Base interactions energy: -297.248 where: short stacking energy: -145.512 Base-Backbone interact. energy: -0.173 local terms energy: -159.251640 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -42.752 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: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -453.590158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.590158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.590158 (E_RNA) where: Base-Base interactions energy: -298.479 where: short stacking energy: -154.316 Base-Backbone interact. energy: -0.003 local terms energy: -155.107336 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -417.349457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.349457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.349457 (E_RNA) where: Base-Base interactions energy: -284.302 where: short stacking energy: -131.611 Base-Backbone interact. energy: -1.607 local terms energy: -131.440345 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -29.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -349.417388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.417388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.417388 (E_RNA) where: Base-Base interactions energy: -229.470 where: short stacking energy: -110.155 Base-Backbone interact. energy: 0.287 local terms energy: -120.234671 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -21.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -357.890389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.890389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.890389 (E_RNA) where: Base-Base interactions energy: -229.111 where: short stacking energy: -101.783 Base-Backbone interact. energy: -0.128 local terms energy: -128.651443 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -27.965 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: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -325.063828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.063828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.063828 (E_RNA) where: Base-Base interactions energy: -215.968 where: short stacking energy: -96.634 Base-Backbone interact. energy: 1.051 local terms energy: -110.147102 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -14.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -303.687873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.687873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.687873 (E_RNA) where: Base-Base interactions energy: -177.717 where: short stacking energy: -79.451 Base-Backbone interact. energy: -1.788 local terms energy: -124.183143 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -21.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -203.670596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.670596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.670596 (E_RNA) where: Base-Base interactions energy: -109.010 where: short stacking energy: -56.758 Base-Backbone interact. energy: -0.998 local terms energy: -93.662507 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -3.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -531.170131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.170131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.170131 (E_RNA) where: Base-Base interactions energy: -383.973 where: short stacking energy: -157.596 Base-Backbone interact. energy: -0.661 local terms energy: -146.536247 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -479.479510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.479510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.479510 (E_RNA) where: Base-Base interactions energy: -320.395 where: short stacking energy: -146.418 Base-Backbone interact. energy: -0.646 local terms energy: -158.438350 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -452.289889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.289889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.289889 (E_RNA) where: Base-Base interactions energy: -299.349 where: short stacking energy: -137.990 Base-Backbone interact. energy: -0.079 local terms energy: -152.861671 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -40.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -455.454690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.454690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.454690 (E_RNA) where: Base-Base interactions energy: -310.192 where: short stacking energy: -141.980 Base-Backbone interact. energy: -0.018 local terms energy: -145.244844 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -400.025942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.025942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.025942 (E_RNA) where: Base-Base interactions energy: -273.587 where: short stacking energy: -118.039 Base-Backbone interact. energy: -1.960 local terms energy: -124.479050 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -26.221 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: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -368.089108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.089108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.089108 (E_RNA) where: Base-Base interactions energy: -246.115 where: short stacking energy: -122.545 Base-Backbone interact. energy: -0.640 local terms energy: -121.333310 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -29.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -324.782977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.782977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.782977 (E_RNA) where: Base-Base interactions energy: -215.202 where: short stacking energy: -96.221 Base-Backbone interact. energy: -0.267 local terms energy: -109.314048 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -14.590 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: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -335.761283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.761283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.761283 (E_RNA) where: Base-Base interactions energy: -222.107 where: short stacking energy: -109.993 Base-Backbone interact. energy: -0.371 local terms energy: -113.283946 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -24.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -359.278938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.278938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.278938 (E_RNA) where: Base-Base interactions energy: -232.045 where: short stacking energy: -106.542 Base-Backbone interact. energy: -0.082 local terms energy: -127.151664 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -27.169 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: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -214.612175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.612175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.612175 (E_RNA) where: Base-Base interactions energy: -128.149 where: short stacking energy: -61.195 Base-Backbone interact. energy: -1.124 local terms energy: -85.338295 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: 0.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -527.231276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.231276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.231276 (E_RNA) where: Base-Base interactions energy: -371.262 where: short stacking energy: -153.457 Base-Backbone interact. energy: -0.748 local terms energy: -155.221042 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -482.262035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.262035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.262035 (E_RNA) where: Base-Base interactions energy: -337.859 where: short stacking energy: -151.473 Base-Backbone interact. energy: -0.621 local terms energy: -143.781533 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -446.820504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.820504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.820504 (E_RNA) where: Base-Base interactions energy: -298.237 where: short stacking energy: -124.307 Base-Backbone interact. energy: -0.970 local terms energy: -147.613180 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -458.903427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.903427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.903427 (E_RNA) where: Base-Base interactions energy: -303.852 where: short stacking energy: -154.370 Base-Backbone interact. energy: -0.225 local terms energy: -154.827045 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -399.905139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.905139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.905139 (E_RNA) where: Base-Base interactions energy: -270.227 where: short stacking energy: -117.940 Base-Backbone interact. energy: 1.404 local terms energy: -131.082351 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -22.004 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: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -391.131054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.131054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.131054 (E_RNA) where: Base-Base interactions energy: -261.909 where: short stacking energy: -116.847 Base-Backbone interact. energy: -1.028 local terms energy: -128.193709 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -25.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -347.914712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.914712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.914712 (E_RNA) where: Base-Base interactions energy: -233.816 where: short stacking energy: -124.144 Base-Backbone interact. energy: 1.181 local terms energy: -115.279797 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -25.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -314.746418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.746418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.746418 (E_RNA) where: Base-Base interactions energy: -203.477 where: short stacking energy: -86.710 Base-Backbone interact. energy: -1.581 local terms energy: -109.688941 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -16.966 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: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -342.106412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.106412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.106412 (E_RNA) where: Base-Base interactions energy: -231.400 where: short stacking energy: -91.929 Base-Backbone interact. energy: 2.702 local terms energy: -113.408774 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -22.309 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: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -202.874698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.874698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.874698 (E_RNA) where: Base-Base interactions energy: -106.487 where: short stacking energy: -64.173 Base-Backbone interact. energy: -0.724 local terms energy: -95.663614 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -10.792 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: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -524.415032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.415032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.415032 (E_RNA) where: Base-Base interactions energy: -375.112 where: short stacking energy: -150.761 Base-Backbone interact. energy: -0.717 local terms energy: -148.586311 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -460.819780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.819780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.819780 (E_RNA) where: Base-Base interactions energy: -319.158 where: short stacking energy: -147.078 Base-Backbone interact. energy: 3.566 local terms energy: -145.227324 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -35.178 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: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -471.837129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.837129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.837129 (E_RNA) where: Base-Base interactions energy: -328.136 where: short stacking energy: -151.401 Base-Backbone interact. energy: -0.189 local terms energy: -143.511490 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -17.630 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: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -434.875235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.875235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.875235 (E_RNA) where: Base-Base interactions energy: -284.614 where: short stacking energy: -136.850 Base-Backbone interact. energy: -0.041 local terms energy: -150.220288 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -39.950 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: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -403.566298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.566298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.566298 (E_RNA) where: Base-Base interactions energy: -265.449 where: short stacking energy: -109.828 Base-Backbone interact. energy: -0.584 local terms energy: -137.533385 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -24.980 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: 159 Temperature: 1.150000 Total energy: -392.238962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.238962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.238962 (E_RNA) where: Base-Base interactions energy: -264.535 where: short stacking energy: -126.234 Base-Backbone interact. energy: 0.775 local terms energy: -128.479422 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -344.957507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.957507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.957507 (E_RNA) where: Base-Base interactions energy: -228.416 where: short stacking energy: -117.038 Base-Backbone interact. energy: -0.652 local terms energy: -115.889239 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -27.643 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: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -343.617604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.617604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.617604 (E_RNA) where: Base-Base interactions energy: -226.964 where: short stacking energy: -112.959 Base-Backbone interact. energy: -0.605 local terms energy: -116.048893 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -24.850 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: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -288.506729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.506729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.506729 (E_RNA) where: Base-Base interactions energy: -187.252 where: short stacking energy: -89.603 Base-Backbone interact. energy: 0.272 local terms energy: -101.527346 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -18.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -197.083234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.083234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.083234 (E_RNA) where: Base-Base interactions energy: -95.431 where: short stacking energy: -45.554 Base-Backbone interact. energy: -0.458 local terms energy: -101.194147 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -4.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -512.852726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.852726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.852726 (E_RNA) where: Base-Base interactions energy: -356.154 where: short stacking energy: -149.857 Base-Backbone interact. energy: -1.783 local terms energy: -154.915487 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -35.178 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: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -444.114052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.114052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.114052 (E_RNA) where: Base-Base interactions energy: -300.480 where: short stacking energy: -122.857 Base-Backbone interact. energy: 0.486 local terms energy: -144.120503 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -30.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -460.995108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.995108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.995108 (E_RNA) where: Base-Base interactions energy: -305.940 where: short stacking energy: -147.942 Base-Backbone interact. energy: -0.056 local terms energy: -154.999886 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -40.836 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: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -424.206056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.206056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.206056 (E_RNA) where: Base-Base interactions energy: -276.901 where: short stacking energy: -134.273 Base-Backbone interact. energy: -0.049 local terms energy: -147.256107 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -23.365 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: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -391.667867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.667867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.667867 (E_RNA) where: Base-Base interactions energy: -259.228 where: short stacking energy: -117.082 Base-Backbone interact. energy: -0.703 local terms energy: -131.736758 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -24.746 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: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -383.509558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.509558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.509558 (E_RNA) where: Base-Base interactions energy: -261.370 where: short stacking energy: -111.554 Base-Backbone interact. energy: 0.115 local terms energy: -122.254252 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -24.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -324.889646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.889646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.889646 (E_RNA) where: Base-Base interactions energy: -206.264 where: short stacking energy: -105.175 Base-Backbone interact. energy: -0.629 local terms energy: -117.995842 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -6.236 tors. eta vs tors. theta energy: -24.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -326.156094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.156094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.156094 (E_RNA) where: Base-Base interactions energy: -214.932 where: short stacking energy: -100.446 Base-Backbone interact. energy: 3.565 local terms energy: -114.789508 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -5.347 tors. eta vs tors. theta energy: -20.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -301.365467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.365467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.365467 (E_RNA) where: Base-Base interactions energy: -210.826 where: short stacking energy: -92.093 Base-Backbone interact. energy: -0.380 local terms energy: -90.159635 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -4.766 tors. eta vs tors. theta energy: -18.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -201.328755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.328755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.328755 (E_RNA) where: Base-Base interactions energy: -106.349 where: short stacking energy: -57.789 Base-Backbone interact. energy: -0.421 local terms energy: -94.558838 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -9.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -522.567454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.567454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.567454 (E_RNA) where: Base-Base interactions energy: -366.966 where: short stacking energy: -161.556 Base-Backbone interact. energy: -1.034 local terms energy: -154.568057 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -447.415249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.415249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.415249 (E_RNA) where: Base-Base interactions energy: -291.263 where: short stacking energy: -142.919 Base-Backbone interact. energy: -0.458 local terms energy: -155.694607 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -455.669179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.669179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.669179 (E_RNA) where: Base-Base interactions energy: -304.986 where: short stacking energy: -147.480 Base-Backbone interact. energy: -0.094 local terms energy: -150.589538 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -432.696305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.696305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.696305 (E_RNA) where: Base-Base interactions energy: -296.539 where: short stacking energy: -124.136 Base-Backbone interact. energy: -0.423 local terms energy: -135.734641 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -31.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -432.272986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.272986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.272986 (E_RNA) where: Base-Base interactions energy: -284.178 where: short stacking energy: -140.742 Base-Backbone interact. energy: -0.380 local terms energy: -147.715468 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -354.380487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.380487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.380487 (E_RNA) where: Base-Base interactions energy: -229.018 where: short stacking energy: -108.093 Base-Backbone interact. energy: 0.668 local terms energy: -126.030717 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -28.600 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: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -357.791294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.791294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.791294 (E_RNA) where: Base-Base interactions energy: -231.466 where: short stacking energy: -117.985 Base-Backbone interact. energy: 1.058 local terms energy: -127.383125 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -31.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -335.150336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.150336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.150336 (E_RNA) where: Base-Base interactions energy: -227.655 where: short stacking energy: -101.237 Base-Backbone interact. energy: -0.146 local terms energy: -107.349129 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -26.602 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: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -324.188458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.188458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.188458 (E_RNA) where: Base-Base interactions energy: -211.459 where: short stacking energy: -105.878 Base-Backbone interact. energy: 0.646 local terms energy: -113.375087 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -20.171 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: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -212.860004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.860004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.860004 (E_RNA) where: Base-Base interactions energy: -120.219 where: short stacking energy: -66.547 Base-Backbone interact. energy: -0.811 local terms energy: -91.829669 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -6.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -519.559826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.559826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.559826 (E_RNA) where: Base-Base interactions energy: -360.518 where: short stacking energy: -143.440 Base-Backbone interact. energy: -1.191 local terms energy: -157.850541 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -457.959637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.959637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.959637 (E_RNA) where: Base-Base interactions energy: -316.042 where: short stacking energy: -141.158 Base-Backbone interact. energy: -0.436 local terms energy: -141.481917 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -456.467834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.467834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.467834 (E_RNA) where: Base-Base interactions energy: -307.989 where: short stacking energy: -136.238 Base-Backbone interact. energy: -0.135 local terms energy: -148.343481 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -428.893647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.893647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.893647 (E_RNA) where: Base-Base interactions energy: -290.734 where: short stacking energy: -122.044 Base-Backbone interact. energy: 4.484 local terms energy: -142.643752 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -31.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -418.823322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.823322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.823322 (E_RNA) where: Base-Base interactions energy: -284.608 where: short stacking energy: -129.220 Base-Backbone interact. energy: 1.306 local terms energy: -135.521956 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -392.007762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.007762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.007762 (E_RNA) where: Base-Base interactions energy: -261.456 where: short stacking energy: -110.660 Base-Backbone interact. energy: 0.853 local terms energy: -131.404300 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -27.569 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: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -330.243601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.243601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.243601 (E_RNA) where: Base-Base interactions energy: -208.774 where: short stacking energy: -79.615 Base-Backbone interact. energy: -0.853 local terms energy: -120.616603 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -13.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -292.532854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.532854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.532854 (E_RNA) where: Base-Base interactions energy: -195.472 where: short stacking energy: -93.453 Base-Backbone interact. energy: 1.239 local terms energy: -98.299556 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -17.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -300.521056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.521056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.521056 (E_RNA) where: Base-Base interactions energy: -190.664 where: short stacking energy: -91.687 Base-Backbone interact. energy: -0.127 local terms energy: -109.729654 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -16.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -207.578414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.578414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.578414 (E_RNA) where: Base-Base interactions energy: -108.391 where: short stacking energy: -65.713 Base-Backbone interact. energy: -0.318 local terms energy: -98.869667 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -11.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -519.977452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.977452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.977452 (E_RNA) where: Base-Base interactions energy: -361.642 where: short stacking energy: -153.024 Base-Backbone interact. energy: -0.847 local terms energy: -157.488641 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -474.473960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.473960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.473960 (E_RNA) where: Base-Base interactions energy: -320.573 where: short stacking energy: -124.692 Base-Backbone interact. energy: -0.869 local terms energy: -153.031468 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -33.004 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: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -445.306469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.306469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.306469 (E_RNA) where: Base-Base interactions energy: -299.188 where: short stacking energy: -144.457 Base-Backbone interact. energy: -0.366 local terms energy: -145.752994 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -434.555207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.555207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.555207 (E_RNA) where: Base-Base interactions energy: -280.407 where: short stacking energy: -146.968 Base-Backbone interact. energy: 0.642 local terms energy: -154.790500 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -40.514 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: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -425.967179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.967179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.967179 (E_RNA) where: Base-Base interactions energy: -276.329 where: short stacking energy: -113.709 Base-Backbone interact. energy: -0.199 local terms energy: -149.439252 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -382.280638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.280638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.280638 (E_RNA) where: Base-Base interactions energy: -259.864 where: short stacking energy: -115.047 Base-Backbone interact. energy: -0.485 local terms energy: -121.931790 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -343.139969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.139969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.139969 (E_RNA) where: Base-Base interactions energy: -232.732 where: short stacking energy: -98.526 Base-Backbone interact. energy: 0.806 local terms energy: -111.214152 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -15.375 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: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -331.858711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.858711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.858711 (E_RNA) where: Base-Base interactions energy: -200.685 where: short stacking energy: -95.470 Base-Backbone interact. energy: 1.726 local terms energy: -132.899182 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -23.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -293.912507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.912507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.912507 (E_RNA) where: Base-Base interactions energy: -185.698 where: short stacking energy: -88.546 Base-Backbone interact. energy: -0.466 local terms energy: -107.748820 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -6.863 tors. eta vs tors. theta energy: -12.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -218.006155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.006155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.006155 (E_RNA) where: Base-Base interactions energy: -112.426 where: short stacking energy: -66.088 Base-Backbone interact. energy: 0.516 local terms energy: -106.096736 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -10.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -509.539699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.539699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.539699 (E_RNA) where: Base-Base interactions energy: -355.412 where: short stacking energy: -146.574 Base-Backbone interact. energy: -1.609 local terms energy: -152.518646 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -39.060 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: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -470.365742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.365742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.365742 (E_RNA) where: Base-Base interactions energy: -316.010 where: short stacking energy: -136.412 Base-Backbone interact. energy: -1.328 local terms energy: -153.027987 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -433.076977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.076977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.076977 (E_RNA) where: Base-Base interactions energy: -285.530 where: short stacking energy: -138.316 Base-Backbone interact. energy: -0.244 local terms energy: -147.302689 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -41.181 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: 164 Temperature: 1.050000 Total energy: -438.608066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.608066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.608066 (E_RNA) where: Base-Base interactions energy: -289.868 where: short stacking energy: -143.420 Base-Backbone interact. energy: 0.565 local terms energy: -149.304896 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -16.859 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: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -432.061541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.061541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.061541 (E_RNA) where: Base-Base interactions energy: -306.487 where: short stacking energy: -131.819 Base-Backbone interact. energy: -0.448 local terms energy: -125.126720 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -26.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -388.363293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.363293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.363293 (E_RNA) where: Base-Base interactions energy: -267.581 where: short stacking energy: -114.947 Base-Backbone interact. energy: -0.504 local terms energy: -120.279063 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -21.398 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: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -341.640556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.640556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.640556 (E_RNA) where: Base-Base interactions energy: -222.602 where: short stacking energy: -97.315 Base-Backbone interact. energy: -1.230 local terms energy: -117.809097 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -15.102 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: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -339.649836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.649836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.649836 (E_RNA) where: Base-Base interactions energy: -224.804 where: short stacking energy: -101.606 Base-Backbone interact. energy: -0.222 local terms energy: -114.624178 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -19.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -314.132783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.132783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.132783 (E_RNA) where: Base-Base interactions energy: -197.610 where: short stacking energy: -93.235 Base-Backbone interact. energy: -0.326 local terms energy: -116.197334 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -9.533 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: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -191.328806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.328806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.328806 (E_RNA) where: Base-Base interactions energy: -92.372 where: short stacking energy: -55.288 Base-Backbone interact. energy: -0.451 local terms energy: -98.505825 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -10.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -529.977176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.977176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.977176 (E_RNA) where: Base-Base interactions energy: -371.882 where: short stacking energy: -165.142 Base-Backbone interact. energy: -0.796 local terms energy: -157.298879 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -485.810623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.810623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.810623 (E_RNA) where: Base-Base interactions energy: -334.361 where: short stacking energy: -148.266 Base-Backbone interact. energy: -0.543 local terms energy: -150.906835 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -39.696 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: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -427.940781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.940781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.940781 (E_RNA) where: Base-Base interactions energy: -279.674 where: short stacking energy: -128.677 Base-Backbone interact. energy: -0.198 local terms energy: -148.068345 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -442.264335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.264335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.264335 (E_RNA) where: Base-Base interactions energy: -304.157 where: short stacking energy: -139.668 Base-Backbone interact. energy: -0.064 local terms energy: -138.043122 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -32.069 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: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -418.200052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.200052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.200052 (E_RNA) where: Base-Base interactions energy: -279.502 where: short stacking energy: -130.766 Base-Backbone interact. energy: 0.706 local terms energy: -139.403877 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -38.435 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: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -400.866564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.866564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.866564 (E_RNA) where: Base-Base interactions energy: -266.390 where: short stacking energy: -115.594 Base-Backbone interact. energy: -0.905 local terms energy: -133.571431 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -32.388 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: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -341.669180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.669180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.669180 (E_RNA) where: Base-Base interactions energy: -224.735 where: short stacking energy: -99.163 Base-Backbone interact. energy: -0.256 local terms energy: -116.678269 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -14.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -331.907509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.907509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.907509 (E_RNA) where: Base-Base interactions energy: -221.073 where: short stacking energy: -105.092 Base-Backbone interact. energy: 2.757 local terms energy: -113.591854 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -11.575 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: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -281.035082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.035082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.035082 (E_RNA) where: Base-Base interactions energy: -182.973 where: short stacking energy: -78.973 Base-Backbone interact. energy: -0.777 local terms energy: -97.285215 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -14.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -208.295427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.295427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.295427 (E_RNA) where: Base-Base interactions energy: -102.077 where: short stacking energy: -56.519 Base-Backbone interact. energy: -0.177 local terms energy: -106.041362 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -11.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -522.655740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.655740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.655740 (E_RNA) where: Base-Base interactions energy: -362.898 where: short stacking energy: -155.280 Base-Backbone interact. energy: -0.444 local terms energy: -159.314257 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -491.166206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.166206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.166206 (E_RNA) where: Base-Base interactions energy: -326.653 where: short stacking energy: -144.751 Base-Backbone interact. energy: 0.204 local terms energy: -164.716737 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -438.374597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.374597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.374597 (E_RNA) where: Base-Base interactions energy: -292.696 where: short stacking energy: -119.481 Base-Backbone interact. energy: -1.250 local terms energy: -144.428292 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -28.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -449.887152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.887152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.887152 (E_RNA) where: Base-Base interactions energy: -296.758 where: short stacking energy: -148.285 Base-Backbone interact. energy: -0.250 local terms energy: -152.879110 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -417.249193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.249193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.249193 (E_RNA) where: Base-Base interactions energy: -285.664 where: short stacking energy: -120.181 Base-Backbone interact. energy: 0.368 local terms energy: -131.952890 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -30.577 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: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -365.152662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.152662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.152662 (E_RNA) where: Base-Base interactions energy: -249.899 where: short stacking energy: -111.467 Base-Backbone interact. energy: 1.237 local terms energy: -116.490928 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -14.328 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: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -347.105681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.105681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.105681 (E_RNA) where: Base-Base interactions energy: -227.042 where: short stacking energy: -102.342 Base-Backbone interact. energy: -0.283 local terms energy: -119.780687 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -17.467 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: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -257.767253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.767253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.767253 (E_RNA) where: Base-Base interactions energy: -161.053 where: short stacking energy: -81.196 Base-Backbone interact. energy: -1.358 local terms energy: -95.356179 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -9.416 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: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -283.244228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.244228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.244228 (E_RNA) where: Base-Base interactions energy: -164.754 where: short stacking energy: -77.597 Base-Backbone interact. energy: -2.450 local terms energy: -116.039588 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -11.408 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: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -276.433057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.433057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.433057 (E_RNA) where: Base-Base interactions energy: -175.540 where: short stacking energy: -71.934 Base-Backbone interact. energy: -0.952 local terms energy: -99.941187 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -9.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -526.962378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.962378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.962378 (E_RNA) where: Base-Base interactions energy: -375.268 where: short stacking energy: -150.658 Base-Backbone interact. energy: -1.361 local terms energy: -150.333713 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -44.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -492.313180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.313180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.313180 (E_RNA) where: Base-Base interactions energy: -332.170 where: short stacking energy: -152.419 Base-Backbone interact. energy: -0.191 local terms energy: -159.952735 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -451.895097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.895097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.895097 (E_RNA) where: Base-Base interactions energy: -307.700 where: short stacking energy: -140.393 Base-Backbone interact. energy: -0.605 local terms energy: -143.589324 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -428.388443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.388443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.388443 (E_RNA) where: Base-Base interactions energy: -280.810 where: short stacking energy: -135.416 Base-Backbone interact. energy: -0.773 local terms energy: -146.804847 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -32.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -433.510904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.510904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.510904 (E_RNA) where: Base-Base interactions energy: -287.673 where: short stacking energy: -140.615 Base-Backbone interact. energy: -0.575 local terms energy: -145.262624 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -349.024570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.024570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.024570 (E_RNA) where: Base-Base interactions energy: -240.717 where: short stacking energy: -109.789 Base-Backbone interact. energy: -0.223 local terms energy: -108.084855 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -24.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -390.807719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.807719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.807719 (E_RNA) where: Base-Base interactions energy: -262.492 where: short stacking energy: -112.546 Base-Backbone interact. energy: 0.274 local terms energy: -128.589357 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -22.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -259.325279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.325279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.325279 (E_RNA) where: Base-Base interactions energy: -162.391 where: short stacking energy: -73.688 Base-Backbone interact. energy: -0.568 local terms energy: -96.367134 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -5.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -295.449272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.449272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.449272 (E_RNA) where: Base-Base interactions energy: -183.030 where: short stacking energy: -89.580 Base-Backbone interact. energy: 0.511 local terms energy: -112.930217 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -19.320 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: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -250.608399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.608399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.608399 (E_RNA) where: Base-Base interactions energy: -146.817 where: short stacking energy: -60.652 Base-Backbone interact. energy: -1.098 local terms energy: -102.693422 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -9.571 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: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -516.217079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.217079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.217079 (E_RNA) where: Base-Base interactions energy: -360.542 where: short stacking energy: -151.480 Base-Backbone interact. energy: -0.909 local terms energy: -154.766046 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -489.129024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.129024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.129024 (E_RNA) where: Base-Base interactions energy: -331.990 where: short stacking energy: -147.995 Base-Backbone interact. energy: -0.084 local terms energy: -157.054952 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -36.220 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -450.473047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.473047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.473047 (E_RNA) where: Base-Base interactions energy: -301.618 where: short stacking energy: -130.264 Base-Backbone interact. energy: -0.596 local terms energy: -148.259223 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -424.575993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.575993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.575993 (E_RNA) where: Base-Base interactions energy: -282.441 where: short stacking energy: -133.419 Base-Backbone interact. energy: -0.437 local terms energy: -141.697794 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -31.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -435.112487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.112487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.112487 (E_RNA) where: Base-Base interactions energy: -291.551 where: short stacking energy: -144.631 Base-Backbone interact. energy: -1.294 local terms energy: -142.267845 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -354.914716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.914716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.914716 (E_RNA) where: Base-Base interactions energy: -237.676 where: short stacking energy: -98.822 Base-Backbone interact. energy: 2.467 local terms energy: -119.705986 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -18.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -389.554198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.554198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.554198 (E_RNA) where: Base-Base interactions energy: -260.043 where: short stacking energy: -112.359 Base-Backbone interact. energy: -1.411 local terms energy: -128.100474 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -26.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -290.311456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.311456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.311456 (E_RNA) where: Base-Base interactions energy: -172.524 where: short stacking energy: -86.407 Base-Backbone interact. energy: -0.421 local terms energy: -117.366546 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -16.204 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: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -285.055000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.055000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.055000 (E_RNA) where: Base-Base interactions energy: -175.812 where: short stacking energy: -72.115 Base-Backbone interact. energy: -0.234 local terms energy: -109.009177 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -12.508 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: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -224.482917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.482917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.482917 (E_RNA) where: Base-Base interactions energy: -137.030 where: short stacking energy: -67.447 Base-Backbone interact. energy: -0.005 local terms energy: -87.448113 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -7.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -532.144594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.144594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.144594 (E_RNA) where: Base-Base interactions energy: -387.319 where: short stacking energy: -156.771 Base-Backbone interact. energy: 0.265 local terms energy: -145.090370 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -44.493 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: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -477.770985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.770985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.770985 (E_RNA) where: Base-Base interactions energy: -327.384 where: short stacking energy: -140.606 Base-Backbone interact. energy: -0.807 local terms energy: -149.579568 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -469.295405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.295405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.295405 (E_RNA) where: Base-Base interactions energy: -325.167 where: short stacking energy: -132.021 Base-Backbone interact. energy: 0.297 local terms energy: -144.425811 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -34.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -431.523791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.523791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.523791 (E_RNA) where: Base-Base interactions energy: -281.591 where: short stacking energy: -141.642 Base-Backbone interact. energy: -1.407 local terms energy: -148.525739 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -429.609723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.609723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.609723 (E_RNA) where: Base-Base interactions energy: -278.789 where: short stacking energy: -139.845 Base-Backbone interact. energy: 1.091 local terms energy: -151.911224 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -42.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -397.216034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.216034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.216034 (E_RNA) where: Base-Base interactions energy: -271.239 where: short stacking energy: -115.704 Base-Backbone interact. energy: -0.459 local terms energy: -125.518115 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -14.154 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: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -344.323193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.323193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.323193 (E_RNA) where: Base-Base interactions energy: -222.511 where: short stacking energy: -96.606 Base-Backbone interact. energy: -0.131 local terms energy: -121.681412 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -20.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -313.008260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.008260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.008260 (E_RNA) where: Base-Base interactions energy: -199.654 where: short stacking energy: -94.178 Base-Backbone interact. energy: 0.137 local terms energy: -113.491425 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -16.835 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: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -271.997550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.997550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.997550 (E_RNA) where: Base-Base interactions energy: -171.699 where: short stacking energy: -96.979 Base-Backbone interact. energy: -0.117 local terms energy: -100.180878 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -22.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -211.380548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.380548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.380548 (E_RNA) where: Base-Base interactions energy: -122.571 where: short stacking energy: -58.234 Base-Backbone interact. energy: -0.316 local terms energy: -88.493595 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: 1.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -530.257359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.257359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.257359 (E_RNA) where: Base-Base interactions energy: -379.734 where: short stacking energy: -152.022 Base-Backbone interact. energy: -1.092 local terms energy: -149.431206 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -45.343 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: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -454.909232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.909232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.909232 (E_RNA) where: Base-Base interactions energy: -304.831 where: short stacking energy: -132.485 Base-Backbone interact. energy: 0.735 local terms energy: -150.813688 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -34.540 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: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -474.103552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.103552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.103552 (E_RNA) where: Base-Base interactions energy: -331.265 where: short stacking energy: -139.051 Base-Backbone interact. energy: -0.008 local terms energy: -142.830671 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -424.012999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.012999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.012999 (E_RNA) where: Base-Base interactions energy: -284.250 where: short stacking energy: -123.403 Base-Backbone interact. energy: -0.270 local terms energy: -139.492504 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -28.535 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: 170 Temperature: 1.100000 Total energy: -441.281192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.281192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.281192 (E_RNA) where: Base-Base interactions energy: -294.956 where: short stacking energy: -135.087 Base-Backbone interact. energy: -0.342 local terms energy: -145.982962 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -36.894 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: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -403.132443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.132443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.132443 (E_RNA) where: Base-Base interactions energy: -267.237 where: short stacking energy: -122.537 Base-Backbone interact. energy: -0.262 local terms energy: -135.633088 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -27.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -351.969860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.969860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.969860 (E_RNA) where: Base-Base interactions energy: -229.683 where: short stacking energy: -108.107 Base-Backbone interact. energy: 0.327 local terms energy: -122.613857 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -24.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -307.015668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.015668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.015668 (E_RNA) where: Base-Base interactions energy: -188.506 where: short stacking energy: -107.523 Base-Backbone interact. energy: -0.104 local terms energy: -118.405762 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -21.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -263.495894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.495894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.495894 (E_RNA) where: Base-Base interactions energy: -156.051 where: short stacking energy: -78.789 Base-Backbone interact. energy: -0.270 local terms energy: -107.175669 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -10.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -194.052381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.052381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.052381 (E_RNA) where: Base-Base interactions energy: -102.351 where: short stacking energy: -61.778 Base-Backbone interact. energy: 0.817 local terms energy: -92.517568 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -1.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -520.156387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.156387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.156387 (E_RNA) where: Base-Base interactions energy: -368.032 where: short stacking energy: -147.702 Base-Backbone interact. energy: -1.007 local terms energy: -151.117409 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -496.937090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.937090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.937090 (E_RNA) where: Base-Base interactions energy: -347.581 where: short stacking energy: -155.193 Base-Backbone interact. energy: 2.663 local terms energy: -152.018814 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -471.287194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.287194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.287194 (E_RNA) where: Base-Base interactions energy: -338.913 where: short stacking energy: -143.394 Base-Backbone interact. energy: -0.374 local terms energy: -131.999679 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -429.247613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.247613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.247613 (E_RNA) where: Base-Base interactions energy: -292.372 where: short stacking energy: -130.108 Base-Backbone interact. energy: -0.874 local terms energy: -136.001297 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -30.230 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: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -395.966193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.966193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.966193 (E_RNA) where: Base-Base interactions energy: -268.829 where: short stacking energy: -128.241 Base-Backbone interact. energy: -1.021 local terms energy: -126.115645 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -34.259 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: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -378.889363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.889363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.889363 (E_RNA) where: Base-Base interactions energy: -252.545 where: short stacking energy: -113.675 Base-Backbone interact. energy: 0.143 local terms energy: -126.486964 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -29.436 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: 171 Temperature: 1.200000 Total energy: -361.659739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.659739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.659739 (E_RNA) where: Base-Base interactions energy: -236.073 where: short stacking energy: -105.854 Base-Backbone interact. energy: -0.111 local terms energy: -125.475476 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -27.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -275.007174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.007174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.007174 (E_RNA) where: Base-Base interactions energy: -164.691 where: short stacking energy: -89.170 Base-Backbone interact. energy: -0.376 local terms energy: -109.940008 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -18.030 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: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -297.206025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.206025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.206025 (E_RNA) where: Base-Base interactions energy: -196.096 where: short stacking energy: -79.742 Base-Backbone interact. energy: -0.645 local terms energy: -100.464364 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -15.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -155.845758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.845758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.845758 (E_RNA) where: Base-Base interactions energy: -61.980 where: short stacking energy: -48.418 Base-Backbone interact. energy: 1.047 local terms energy: -94.912837 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -2.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -515.652275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.652275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.652275 (E_RNA) where: Base-Base interactions energy: -359.815 where: short stacking energy: -142.759 Base-Backbone interact. energy: -1.304 local terms energy: -154.533541 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -474.085541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.085541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.085541 (E_RNA) where: Base-Base interactions energy: -317.696 where: short stacking energy: -147.271 Base-Backbone interact. energy: 1.888 local terms energy: -158.277650 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -479.529193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.529193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.529193 (E_RNA) where: Base-Base interactions energy: -334.131 where: short stacking energy: -136.874 Base-Backbone interact. energy: 0.926 local terms energy: -146.324472 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -37.686 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: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -446.401598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.401598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.401598 (E_RNA) where: Base-Base interactions energy: -293.255 where: short stacking energy: -145.845 Base-Backbone interact. energy: 0.074 local terms energy: -153.221219 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -42.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -406.353849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.353849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.353849 (E_RNA) where: Base-Base interactions energy: -298.765 where: short stacking energy: -119.080 Base-Backbone interact. energy: -0.209 local terms energy: -107.380003 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -24.547 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: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -386.509931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.509931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.509931 (E_RNA) where: Base-Base interactions energy: -253.298 where: short stacking energy: -132.854 Base-Backbone interact. energy: -0.255 local terms energy: -132.956457 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -31.476 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: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -346.944757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.944757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.944757 (E_RNA) where: Base-Base interactions energy: -227.107 where: short stacking energy: -100.298 Base-Backbone interact. energy: -0.764 local terms energy: -119.073128 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -19.409 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: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -283.202178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.202178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.202178 (E_RNA) where: Base-Base interactions energy: -167.572 where: short stacking energy: -78.479 Base-Backbone interact. energy: -0.058 local terms energy: -115.571782 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -14.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -281.963767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.963767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.963767 (E_RNA) where: Base-Base interactions energy: -157.480 where: short stacking energy: -75.316 Base-Backbone interact. energy: -0.524 local terms energy: -123.959554 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -21.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -150.620260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.620260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.620260 (E_RNA) where: Base-Base interactions energy: -53.543 where: short stacking energy: -48.299 Base-Backbone interact. energy: -0.420 local terms energy: -96.658058 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -2.899 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: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -515.720421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.720421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.720421 (E_RNA) where: Base-Base interactions energy: -354.422 where: short stacking energy: -148.696 Base-Backbone interact. energy: -1.388 local terms energy: -159.910095 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -490.642018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.642018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.642018 (E_RNA) where: Base-Base interactions energy: -337.332 where: short stacking energy: -150.102 Base-Backbone interact. energy: 1.865 local terms energy: -155.175415 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -462.525854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.525854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.525854 (E_RNA) where: Base-Base interactions energy: -324.597 where: short stacking energy: -136.374 Base-Backbone interact. energy: 1.129 local terms energy: -139.058012 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -440.794702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.794702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.794702 (E_RNA) where: Base-Base interactions energy: -294.931 where: short stacking energy: -143.863 Base-Backbone interact. energy: -0.230 local terms energy: -145.633103 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -40.569 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: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -416.443705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.443705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.443705 (E_RNA) where: Base-Base interactions energy: -280.967 where: short stacking energy: -115.078 Base-Backbone interact. energy: -0.720 local terms energy: -134.757327 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -27.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -365.215401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.215401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.215401 (E_RNA) where: Base-Base interactions energy: -238.725 where: short stacking energy: -91.369 Base-Backbone interact. energy: -0.303 local terms energy: -126.187297 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -21.852 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: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -350.094188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.094188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.094188 (E_RNA) where: Base-Base interactions energy: -239.776 where: short stacking energy: -112.169 Base-Backbone interact. energy: 0.056 local terms energy: -110.374736 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -24.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -284.863713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.863713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.863713 (E_RNA) where: Base-Base interactions energy: -183.938 where: short stacking energy: -100.690 Base-Backbone interact. energy: 0.686 local terms energy: -101.611869 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -19.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -285.450640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.450640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.450640 (E_RNA) where: Base-Base interactions energy: -178.229 where: short stacking energy: -81.190 Base-Backbone interact. energy: 0.155 local terms energy: -107.376399 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -13.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -141.728220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.728220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.728220 (E_RNA) where: Base-Base interactions energy: -48.302 where: short stacking energy: -46.419 Base-Backbone interact. energy: -0.033 local terms energy: -93.393884 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -4.475 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: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -500.708640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.708640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.708640 (E_RNA) where: Base-Base interactions energy: -352.942 where: short stacking energy: -157.864 Base-Backbone interact. energy: -0.874 local terms energy: -146.891898 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -508.764456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.764456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.764456 (E_RNA) where: Base-Base interactions energy: -350.165 where: short stacking energy: -146.771 Base-Backbone interact. energy: -1.304 local terms energy: -157.295214 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -37.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -460.068115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.068115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.068115 (E_RNA) where: Base-Base interactions energy: -303.329 where: short stacking energy: -156.609 Base-Backbone interact. energy: -0.020 local terms energy: -156.718712 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -25.516 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: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -460.849006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.849006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.849006 (E_RNA) where: Base-Base interactions energy: -322.280 where: short stacking energy: -124.637 Base-Backbone interact. energy: -1.328 local terms energy: -137.241368 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -379.917527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.917527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.917527 (E_RNA) where: Base-Base interactions energy: -259.390 where: short stacking energy: -118.171 Base-Backbone interact. energy: 2.081 local terms energy: -122.608935 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -13.296 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: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -405.594407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.594407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.594407 (E_RNA) where: Base-Base interactions energy: -264.753 where: short stacking energy: -121.910 Base-Backbone interact. energy: 0.428 local terms energy: -141.269677 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -29.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -381.906547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.906547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.906547 (E_RNA) where: Base-Base interactions energy: -256.377 where: short stacking energy: -127.842 Base-Backbone interact. energy: -0.625 local terms energy: -124.904717 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -31.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -271.430714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.430714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.430714 (E_RNA) where: Base-Base interactions energy: -185.019 where: short stacking energy: -82.983 Base-Backbone interact. energy: -0.197 local terms energy: -86.214642 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -9.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -310.221795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.221795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.221795 (E_RNA) where: Base-Base interactions energy: -203.875 where: short stacking energy: -83.718 Base-Backbone interact. energy: -1.189 local terms energy: -105.157847 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -18.950 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: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -142.110086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.110086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.110086 (E_RNA) where: Base-Base interactions energy: -55.327 where: short stacking energy: -44.220 Base-Backbone interact. energy: -1.837 local terms energy: -84.946079 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -3.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -496.351674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.351674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.351674 (E_RNA) where: Base-Base interactions energy: -346.085 where: short stacking energy: -151.607 Base-Backbone interact. energy: 0.124 local terms energy: -150.389994 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -513.020121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.020121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.020121 (E_RNA) where: Base-Base interactions energy: -362.970 where: short stacking energy: -146.165 Base-Backbone interact. energy: -0.223 local terms energy: -149.827663 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -435.014808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.014808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.014808 (E_RNA) where: Base-Base interactions energy: -285.053 where: short stacking energy: -144.943 Base-Backbone interact. energy: -0.316 local terms energy: -149.646188 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -454.982773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.982773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.982773 (E_RNA) where: Base-Base interactions energy: -309.970 where: short stacking energy: -133.535 Base-Backbone interact. energy: -0.555 local terms energy: -144.458412 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -380.633480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.633480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.633480 (E_RNA) where: Base-Base interactions energy: -246.725 where: short stacking energy: -108.931 Base-Backbone interact. energy: -1.536 local terms energy: -132.372794 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -22.960 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: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -392.545934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.545934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.545934 (E_RNA) where: Base-Base interactions energy: -271.305 where: short stacking energy: -117.247 Base-Backbone interact. energy: -0.167 local terms energy: -121.074714 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -12.295 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: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -371.347115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.347115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.347115 (E_RNA) where: Base-Base interactions energy: -229.360 where: short stacking energy: -111.558 Base-Backbone interact. energy: 0.703 local terms energy: -142.689820 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -31.922 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: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -316.851953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.851953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.851953 (E_RNA) where: Base-Base interactions energy: -223.059 where: short stacking energy: -98.937 Base-Backbone interact. energy: -0.892 local terms energy: -92.901204 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -12.992 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: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -295.152426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.152426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.152426 (E_RNA) where: Base-Base interactions energy: -198.020 where: short stacking energy: -101.414 Base-Backbone interact. energy: -0.471 local terms energy: -96.661384 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: -20.448 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: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -198.227836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.227836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.227836 (E_RNA) where: Base-Base interactions energy: -106.045 where: short stacking energy: -57.639 Base-Backbone interact. energy: 0.433 local terms energy: -92.615501 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: 1.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -521.105512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.105512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.105512 (E_RNA) where: Base-Base interactions energy: -369.320 where: short stacking energy: -144.607 Base-Backbone interact. energy: -1.226 local terms energy: -150.559093 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -486.930102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.930102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.930102 (E_RNA) where: Base-Base interactions energy: -338.508 where: short stacking energy: -152.284 Base-Backbone interact. energy: 0.392 local terms energy: -148.814233 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -37.509 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: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -462.220630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.220630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.220630 (E_RNA) where: Base-Base interactions energy: -328.180 where: short stacking energy: -129.804 Base-Backbone interact. energy: -0.713 local terms energy: -133.327964 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -29.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -441.500825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.500825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.500825 (E_RNA) where: Base-Base interactions energy: -288.175 where: short stacking energy: -136.677 Base-Backbone interact. energy: -0.548 local terms energy: -152.778189 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -25.158 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: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -425.966111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.966111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.966111 (E_RNA) where: Base-Base interactions energy: -291.842 where: short stacking energy: -126.989 Base-Backbone interact. energy: -0.340 local terms energy: -133.783837 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -29.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -348.526405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.526405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.526405 (E_RNA) where: Base-Base interactions energy: -232.008 where: short stacking energy: -105.136 Base-Backbone interact. energy: 0.380 local terms energy: -116.898456 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -16.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -397.277372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.277372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.277372 (E_RNA) where: Base-Base interactions energy: -267.069 where: short stacking energy: -119.460 Base-Backbone interact. energy: 1.144 local terms energy: -131.352623 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -321.486980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.486980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.486980 (E_RNA) where: Base-Base interactions energy: -207.299 where: short stacking energy: -92.921 Base-Backbone interact. energy: 1.054 local terms energy: -115.241547 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -17.102 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: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -220.166371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.166371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.166371 (E_RNA) where: Base-Base interactions energy: -127.527 where: short stacking energy: -75.116 Base-Backbone interact. energy: -0.453 local terms energy: -92.187089 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -8.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -223.890056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.890056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.890056 (E_RNA) where: Base-Base interactions energy: -131.547 where: short stacking energy: -60.828 Base-Backbone interact. energy: 1.831 local terms energy: -94.174255 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -1.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -521.377036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.377036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.377036 (E_RNA) where: Base-Base interactions energy: -356.843 where: short stacking energy: -147.904 Base-Backbone interact. energy: -1.216 local terms energy: -163.317985 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -45.637 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: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -474.673141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.673141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.673141 (E_RNA) where: Base-Base interactions energy: -333.210 where: short stacking energy: -148.851 Base-Backbone interact. energy: -0.766 local terms energy: -140.697434 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -35.563 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: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -470.975967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.975967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.975967 (E_RNA) where: Base-Base interactions energy: -319.722 where: short stacking energy: -160.531 Base-Backbone interact. energy: -1.685 local terms energy: -149.568185 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -22.899 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: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -440.584831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.584831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.584831 (E_RNA) where: Base-Base interactions energy: -300.173 where: short stacking energy: -138.818 Base-Backbone interact. energy: -0.118 local terms energy: -140.294369 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -33.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -416.268631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.268631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.268631 (E_RNA) where: Base-Base interactions energy: -278.686 where: short stacking energy: -117.648 Base-Backbone interact. energy: -0.907 local terms energy: -136.675960 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -26.135 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: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -387.819766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.819766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.819766 (E_RNA) where: Base-Base interactions energy: -254.377 where: short stacking energy: -110.822 Base-Backbone interact. energy: -0.245 local terms energy: -133.197521 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -29.027 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: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -329.283470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.283470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.283470 (E_RNA) where: Base-Base interactions energy: -213.648 where: short stacking energy: -88.156 Base-Backbone interact. energy: -0.577 local terms energy: -115.058798 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -11.717 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: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -349.600456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.600456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.600456 (E_RNA) where: Base-Base interactions energy: -224.289 where: short stacking energy: -100.587 Base-Backbone interact. energy: -0.145 local terms energy: -125.166477 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -19.715 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: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -220.188531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.188531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.188531 (E_RNA) where: Base-Base interactions energy: -107.304 where: short stacking energy: -67.176 Base-Backbone interact. energy: -0.769 local terms energy: -112.116010 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -12.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -229.450330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.450330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.450330 (E_RNA) where: Base-Base interactions energy: -124.554 where: short stacking energy: -58.057 Base-Backbone interact. energy: -0.257 local terms energy: -104.639313 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -8.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -519.142844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.142844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.142844 (E_RNA) where: Base-Base interactions energy: -353.949 where: short stacking energy: -155.887 Base-Backbone interact. energy: -0.941 local terms energy: -164.252392 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -44.958 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: 178 Temperature: 0.950000 Total energy: -491.610363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.610363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.610363 (E_RNA) where: Base-Base interactions energy: -329.340 where: short stacking energy: -161.773 Base-Backbone interact. energy: 0.010 local terms energy: -162.279640 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -37.189 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: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -444.574873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.574873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.574873 (E_RNA) where: Base-Base interactions energy: -303.652 where: short stacking energy: -153.197 Base-Backbone interact. energy: -0.255 local terms energy: -140.668179 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -446.492595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.492595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.492595 (E_RNA) where: Base-Base interactions energy: -311.875 where: short stacking energy: -129.687 Base-Backbone interact. energy: 0.687 local terms energy: -135.303866 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -33.419 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: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -416.506469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.506469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.506469 (E_RNA) where: Base-Base interactions energy: -291.348 where: short stacking energy: -122.425 Base-Backbone interact. energy: 0.637 local terms energy: -125.795350 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -14.967 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: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -413.017372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.017372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.017372 (E_RNA) where: Base-Base interactions energy: -267.234 where: short stacking energy: -130.700 Base-Backbone interact. energy: -0.032 local terms energy: -145.751400 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -37.797 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: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -346.996761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.996761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.996761 (E_RNA) where: Base-Base interactions energy: -232.150 where: short stacking energy: -95.446 Base-Backbone interact. energy: -0.493 local terms energy: -114.353761 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -19.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -340.227621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.227621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.227621 (E_RNA) where: Base-Base interactions energy: -229.573 where: short stacking energy: -90.991 Base-Backbone interact. energy: -1.146 local terms energy: -109.508378 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -20.993 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: 178 Temperature: 1.300000 Total energy: -201.450367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.450367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.450367 (E_RNA) where: Base-Base interactions energy: -94.772 where: short stacking energy: -54.647 Base-Backbone interact. energy: 3.421 local terms energy: -110.099488 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -2.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -201.389458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.389458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.389458 (E_RNA) where: Base-Base interactions energy: -103.890 where: short stacking energy: -54.631 Base-Backbone interact. energy: -0.675 local terms energy: -96.824550 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -11.165 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: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -524.208894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.208894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.208894 (E_RNA) where: Base-Base interactions energy: -366.633 where: short stacking energy: -157.793 Base-Backbone interact. energy: -1.001 local terms energy: -156.574713 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -495.050173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.050173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.050173 (E_RNA) where: Base-Base interactions energy: -327.779 where: short stacking energy: -152.146 Base-Backbone interact. energy: -0.884 local terms energy: -166.387072 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -454.205750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.205750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.205750 (E_RNA) where: Base-Base interactions energy: -313.405 where: short stacking energy: -148.536 Base-Backbone interact. energy: -0.051 local terms energy: -140.749818 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -450.236505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.236505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.236505 (E_RNA) where: Base-Base interactions energy: -306.033 where: short stacking energy: -126.248 Base-Backbone interact. energy: -0.763 local terms energy: -143.441045 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -30.022 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: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -403.170625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.170625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.170625 (E_RNA) where: Base-Base interactions energy: -286.538 where: short stacking energy: -123.920 Base-Backbone interact. energy: -0.314 local terms energy: -116.318366 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -26.305 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: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -369.382164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.382164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.382164 (E_RNA) where: Base-Base interactions energy: -247.134 where: short stacking energy: -105.163 Base-Backbone interact. energy: -0.119 local terms energy: -122.129464 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -25.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -365.002746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.002746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.002746 (E_RNA) where: Base-Base interactions energy: -244.355 where: short stacking energy: -109.383 Base-Backbone interact. energy: -0.346 local terms energy: -120.301823 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -28.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -336.707267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.707267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.707267 (E_RNA) where: Base-Base interactions energy: -217.071 where: short stacking energy: -85.355 Base-Backbone interact. energy: 0.710 local terms energy: -120.346064 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -22.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -218.188341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.188341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.188341 (E_RNA) where: Base-Base interactions energy: -132.828 where: short stacking energy: -58.800 Base-Backbone interact. energy: -1.092 local terms energy: -84.268290 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -2.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -217.996710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.996710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.996710 (E_RNA) where: Base-Base interactions energy: -113.864 where: short stacking energy: -62.264 Base-Backbone interact. energy: 0.130 local terms energy: -104.262482 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -4.096 tors. eta vs tors. theta energy: -15.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -524.788788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.788788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.788788 (E_RNA) where: Base-Base interactions energy: -362.268 where: short stacking energy: -157.963 Base-Backbone interact. energy: -0.839 local terms energy: -161.682374 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -44.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -481.000171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.000171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.000171 (E_RNA) where: Base-Base interactions energy: -335.294 where: short stacking energy: -141.095 Base-Backbone interact. energy: -0.515 local terms energy: -145.191025 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -35.146 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: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -463.216569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.216569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.216569 (E_RNA) where: Base-Base interactions energy: -316.747 where: short stacking energy: -148.761 Base-Backbone interact. energy: -0.045 local terms energy: -146.424672 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -39.358 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: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -451.091840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.091840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.091840 (E_RNA) where: Base-Base interactions energy: -313.554 where: short stacking energy: -130.130 Base-Backbone interact. energy: 0.978 local terms energy: -138.516172 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -37.750 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: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -375.011543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.011543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.011543 (E_RNA) where: Base-Base interactions energy: -244.890 where: short stacking energy: -109.759 Base-Backbone interact. energy: -0.049 local terms energy: -130.072540 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -392.644035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.644035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.644035 (E_RNA) where: Base-Base interactions energy: -265.481 where: short stacking energy: -114.360 Base-Backbone interact. energy: -1.271 local terms energy: -125.891974 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -27.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -383.744680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.744680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.744680 (E_RNA) where: Base-Base interactions energy: -264.430 where: short stacking energy: -120.078 Base-Backbone interact. energy: 0.201 local terms energy: -119.515241 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -22.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -368.274151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.274151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.274151 (E_RNA) where: Base-Base interactions energy: -253.253 where: short stacking energy: -109.115 Base-Backbone interact. energy: 2.062 local terms energy: -117.083465 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -25.538 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: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -212.248535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.248535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.248535 (E_RNA) where: Base-Base interactions energy: -119.656 where: short stacking energy: -66.900 Base-Backbone interact. energy: 0.015 local terms energy: -92.607907 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -10.739 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: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -197.805210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.805210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.805210 (E_RNA) where: Base-Base interactions energy: -98.602 where: short stacking energy: -58.820 Base-Backbone interact. energy: -0.368 local terms energy: -98.834688 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -9.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -518.712923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.712923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.712923 (E_RNA) where: Base-Base interactions energy: -373.872 where: short stacking energy: -156.578 Base-Backbone interact. energy: -1.245 local terms energy: -143.596052 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -43.155 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: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -476.102000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.102000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.102000 (E_RNA) where: Base-Base interactions energy: -336.385 where: short stacking energy: -148.860 Base-Backbone interact. energy: -0.357 local terms energy: -139.359753 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -468.956012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.956012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.956012 (E_RNA) where: Base-Base interactions energy: -306.108 where: short stacking energy: -151.653 Base-Backbone interact. energy: -0.431 local terms energy: -162.417743 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -44.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -439.514775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.514775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.514775 (E_RNA) where: Base-Base interactions energy: -303.448 where: short stacking energy: -125.129 Base-Backbone interact. energy: -0.894 local terms energy: -135.172715 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -28.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -382.968965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.968965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.968965 (E_RNA) where: Base-Base interactions energy: -248.147 where: short stacking energy: -103.740 Base-Backbone interact. energy: -0.317 local terms energy: -134.505356 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -26.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -405.630750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.630750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.630750 (E_RNA) where: Base-Base interactions energy: -270.025 where: short stacking energy: -112.739 Base-Backbone interact. energy: -0.080 local terms energy: -135.525688 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -29.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -391.211165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.211165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.211165 (E_RNA) where: Base-Base interactions energy: -262.520 where: short stacking energy: -115.836 Base-Backbone interact. energy: -0.775 local terms energy: -127.915646 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -345.462951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.462951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.462951 (E_RNA) where: Base-Base interactions energy: -221.743 where: short stacking energy: -104.602 Base-Backbone interact. energy: -0.011 local terms energy: -123.709372 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -30.377 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: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -227.882786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.882786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.882786 (E_RNA) where: Base-Base interactions energy: -129.228 where: short stacking energy: -68.107 Base-Backbone interact. energy: 0.952 local terms energy: -99.607162 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -13.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -224.037231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.037231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.037231 (E_RNA) where: Base-Base interactions energy: -124.308 where: short stacking energy: -62.370 Base-Backbone interact. energy: -0.840 local terms energy: -98.888876 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -6.231 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: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -514.808192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.808192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.808192 (E_RNA) where: Base-Base interactions energy: -360.826 where: short stacking energy: -141.444 Base-Backbone interact. energy: -1.430 local terms energy: -152.551821 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -44.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -476.059976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.059976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.059976 (E_RNA) where: Base-Base interactions energy: -315.720 where: short stacking energy: -143.868 Base-Backbone interact. energy: 0.018 local terms energy: -160.358599 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -461.112264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.112264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.112264 (E_RNA) where: Base-Base interactions energy: -319.014 where: short stacking energy: -135.382 Base-Backbone interact. energy: 0.197 local terms energy: -142.295300 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -34.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -409.448353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.448353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.448353 (E_RNA) where: Base-Base interactions energy: -282.294 where: short stacking energy: -135.676 Base-Backbone interact. energy: 1.270 local terms energy: -128.424563 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -31.377 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: 182 Temperature: 1.100000 Total energy: -395.397088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.397088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.397088 (E_RNA) where: Base-Base interactions energy: -255.520 where: short stacking energy: -115.802 Base-Backbone interact. energy: -0.429 local terms energy: -139.447992 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -27.378 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: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -360.319985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.319985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.319985 (E_RNA) where: Base-Base interactions energy: -239.898 where: short stacking energy: -103.758 Base-Backbone interact. energy: -0.346 local terms energy: -120.076469 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -27.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -384.047455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.047455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.047455 (E_RNA) where: Base-Base interactions energy: -281.391 where: short stacking energy: -110.236 Base-Backbone interact. energy: -0.994 local terms energy: -101.662208 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -23.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -337.031060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.031060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.031060 (E_RNA) where: Base-Base interactions energy: -204.917 where: short stacking energy: -92.789 Base-Backbone interact. energy: -0.178 local terms energy: -131.935872 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -22.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -231.964510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.964510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.964510 (E_RNA) where: Base-Base interactions energy: -124.977 where: short stacking energy: -61.438 Base-Backbone interact. energy: -1.270 local terms energy: -105.717867 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -10.848 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: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -212.772964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.772964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.772964 (E_RNA) where: Base-Base interactions energy: -111.775 where: short stacking energy: -65.189 Base-Backbone interact. energy: -0.162 local terms energy: -100.835729 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -7.899 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: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -513.687534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.687534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.687534 (E_RNA) where: Base-Base interactions energy: -357.179 where: short stacking energy: -156.461 Base-Backbone interact. energy: -1.023 local terms energy: -155.485544 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -473.374111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.374111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.374111 (E_RNA) where: Base-Base interactions energy: -322.201 where: short stacking energy: -144.411 Base-Backbone interact. energy: -0.226 local terms energy: -150.946642 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -40.251 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: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -458.522365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.522365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.522365 (E_RNA) where: Base-Base interactions energy: -311.813 where: short stacking energy: -118.397 Base-Backbone interact. energy: -1.702 local terms energy: -145.007386 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -32.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -420.181941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.181941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.181941 (E_RNA) where: Base-Base interactions energy: -267.804 where: short stacking energy: -124.847 Base-Backbone interact. energy: -0.316 local terms energy: -152.061809 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -35.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -420.229717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.229717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.229717 (E_RNA) where: Base-Base interactions energy: -276.727 where: short stacking energy: -128.366 Base-Backbone interact. energy: -0.424 local terms energy: -143.078625 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -23.550 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: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -396.694535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.694535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.694535 (E_RNA) where: Base-Base interactions energy: -265.868 where: short stacking energy: -107.954 Base-Backbone interact. energy: 1.297 local terms energy: -132.123411 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -13.100 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: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -342.397353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.397353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.397353 (E_RNA) where: Base-Base interactions energy: -213.505 where: short stacking energy: -99.049 Base-Backbone interact. energy: 0.640 local terms energy: -129.533047 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -24.970 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: 183 Temperature: 1.250000 Total energy: -327.584569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.584569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.584569 (E_RNA) where: Base-Base interactions energy: -207.457 where: short stacking energy: -101.638 Base-Backbone interact. energy: -0.137 local terms energy: -119.990490 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -25.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -210.889328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.889328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.889328 (E_RNA) where: Base-Base interactions energy: -110.135 where: short stacking energy: -64.134 Base-Backbone interact. energy: -0.314 local terms energy: -100.440638 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -4.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -232.136559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.136559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.136559 (E_RNA) where: Base-Base interactions energy: -128.653 where: short stacking energy: -78.211 Base-Backbone interact. energy: -0.221 local terms energy: -103.263256 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -9.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -519.471718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.471718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.471718 (E_RNA) where: Base-Base interactions energy: -364.863 where: short stacking energy: -150.856 Base-Backbone interact. energy: -1.868 local terms energy: -152.740961 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -477.320661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.320661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.320661 (E_RNA) where: Base-Base interactions energy: -323.277 where: short stacking energy: -140.435 Base-Backbone interact. energy: -0.443 local terms energy: -153.600976 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -34.696 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: 184 Temperature: 1.000000 Total energy: -457.848887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.848887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.848887 (E_RNA) where: Base-Base interactions energy: -319.880 where: short stacking energy: -132.895 Base-Backbone interact. energy: -0.367 local terms energy: -137.601968 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -420.649748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.649748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.649748 (E_RNA) where: Base-Base interactions energy: -289.286 where: short stacking energy: -128.328 Base-Backbone interact. energy: -0.709 local terms energy: -130.654471 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -23.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -420.768193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.768193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.768193 (E_RNA) where: Base-Base interactions energy: -281.203 where: short stacking energy: -111.973 Base-Backbone interact. energy: -1.042 local terms energy: -138.522569 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -29.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -408.933424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.933424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.933424 (E_RNA) where: Base-Base interactions energy: -273.698 where: short stacking energy: -130.472 Base-Backbone interact. energy: -0.118 local terms energy: -135.117194 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -331.379891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.379891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.379891 (E_RNA) where: Base-Base interactions energy: -219.916 where: short stacking energy: -94.818 Base-Backbone interact. energy: -0.199 local terms energy: -111.264360 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -17.659 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: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -324.230169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.230169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.230169 (E_RNA) where: Base-Base interactions energy: -192.401 where: short stacking energy: -107.987 Base-Backbone interact. energy: -0.142 local terms energy: -131.687017 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -27.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -227.169797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.169797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.169797 (E_RNA) where: Base-Base interactions energy: -125.365 where: short stacking energy: -70.023 Base-Backbone interact. energy: -0.190 local terms energy: -101.615055 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -7.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -194.401845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.401845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.401845 (E_RNA) where: Base-Base interactions energy: -97.196 where: short stacking energy: -51.355 Base-Backbone interact. energy: -0.820 local terms energy: -96.386350 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -7.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -530.535675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.535675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.535675 (E_RNA) where: Base-Base interactions energy: -375.891 where: short stacking energy: -155.158 Base-Backbone interact. energy: -0.981 local terms energy: -153.663989 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -42.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -458.904138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.904138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.904138 (E_RNA) where: Base-Base interactions energy: -319.800 where: short stacking energy: -141.772 Base-Backbone interact. energy: -0.193 local terms energy: -138.911034 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -17.829 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: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -464.432063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.432063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.432063 (E_RNA) where: Base-Base interactions energy: -312.261 where: short stacking energy: -134.775 Base-Backbone interact. energy: -0.354 local terms energy: -151.816725 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -37.517 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: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -429.241304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.241304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.241304 (E_RNA) where: Base-Base interactions energy: -283.762 where: short stacking energy: -135.482 Base-Backbone interact. energy: -0.598 local terms energy: -144.881437 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -385.758181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.758181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.758181 (E_RNA) where: Base-Base interactions energy: -266.275 where: short stacking energy: -118.081 Base-Backbone interact. energy: -0.652 local terms energy: -118.831405 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -23.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -398.926578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.926578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.926578 (E_RNA) where: Base-Base interactions energy: -273.672 where: short stacking energy: -135.125 Base-Backbone interact. energy: 0.761 local terms energy: -126.015718 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -35.734 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: 185 Temperature: 1.200000 Total energy: -332.609113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.609113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.609113 (E_RNA) where: Base-Base interactions energy: -213.877 where: short stacking energy: -104.246 Base-Backbone interact. energy: -0.492 local terms energy: -118.240939 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -11.059 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: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -334.836023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.836023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.836023 (E_RNA) where: Base-Base interactions energy: -203.133 where: short stacking energy: -113.829 Base-Backbone interact. energy: 0.415 local terms energy: -132.117461 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -29.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -198.733467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.733467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.733467 (E_RNA) where: Base-Base interactions energy: -100.377 where: short stacking energy: -49.126 Base-Backbone interact. energy: -0.310 local terms energy: -98.047364 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: 0.862 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: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -180.217537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.217537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.217537 (E_RNA) where: Base-Base interactions energy: -84.318 where: short stacking energy: -50.271 Base-Backbone interact. energy: 0.224 local terms energy: -96.123767 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -1.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -525.792939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.792939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.792939 (E_RNA) where: Base-Base interactions energy: -383.923 where: short stacking energy: -156.322 Base-Backbone interact. energy: -0.777 local terms energy: -141.093392 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -43.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -449.093727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.093727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.093727 (E_RNA) where: Base-Base interactions energy: -305.211 where: short stacking energy: -126.686 Base-Backbone interact. energy: -0.576 local terms energy: -143.307116 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -459.356752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.356752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.356752 (E_RNA) where: Base-Base interactions energy: -322.880 where: short stacking energy: -149.807 Base-Backbone interact. energy: 2.484 local terms energy: -138.961274 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -443.346524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.346524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.346524 (E_RNA) where: Base-Base interactions energy: -298.126 where: short stacking energy: -127.676 Base-Backbone interact. energy: -0.178 local terms energy: -145.043010 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -34.153 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: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -410.700423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.700423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.700423 (E_RNA) where: Base-Base interactions energy: -260.598 where: short stacking energy: -131.214 Base-Backbone interact. energy: -0.732 local terms energy: -149.371279 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -32.984 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: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -378.354217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.354217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.354217 (E_RNA) where: Base-Base interactions energy: -241.242 where: short stacking energy: -111.446 Base-Backbone interact. energy: -0.094 local terms energy: -137.017624 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -330.746325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.746325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.746325 (E_RNA) where: Base-Base interactions energy: -214.865 where: short stacking energy: -91.810 Base-Backbone interact. energy: -1.221 local terms energy: -114.660654 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -17.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -304.231086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.231086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.231086 (E_RNA) where: Base-Base interactions energy: -186.831 where: short stacking energy: -89.922 Base-Backbone interact. energy: -0.985 local terms energy: -116.415365 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -20.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -204.236150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.236150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.236150 (E_RNA) where: Base-Base interactions energy: -106.364 where: short stacking energy: -63.703 Base-Backbone interact. energy: -0.482 local terms energy: -97.389914 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -3.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -180.627095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.627095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.627095 (E_RNA) where: Base-Base interactions energy: -86.096 where: short stacking energy: -31.192 Base-Backbone interact. energy: -1.766 local terms energy: -92.764881 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -15.514 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: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -533.188720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.188720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.188720 (E_RNA) where: Base-Base interactions energy: -374.392 where: short stacking energy: -154.141 Base-Backbone interact. energy: -1.076 local terms energy: -157.721516 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -45.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -467.100652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.100652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.100652 (E_RNA) where: Base-Base interactions energy: -320.074 where: short stacking energy: -135.128 Base-Backbone interact. energy: 3.522 local terms energy: -150.548576 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -452.194206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.194206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.194206 (E_RNA) where: Base-Base interactions energy: -309.543 where: short stacking energy: -128.346 Base-Backbone interact. energy: 0.535 local terms energy: -143.186003 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -25.575 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: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -432.379125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.379125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.379125 (E_RNA) where: Base-Base interactions energy: -290.179 where: short stacking energy: -137.666 Base-Backbone interact. energy: -0.173 local terms energy: -142.027386 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -428.812998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.812998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.812998 (E_RNA) where: Base-Base interactions energy: -297.590 where: short stacking energy: -146.757 Base-Backbone interact. energy: -0.264 local terms energy: -130.958624 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -397.422732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.422732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.422732 (E_RNA) where: Base-Base interactions energy: -263.241 where: short stacking energy: -113.105 Base-Backbone interact. energy: -0.480 local terms energy: -133.702066 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -27.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -323.153929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.153929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.153929 (E_RNA) where: Base-Base interactions energy: -206.733 where: short stacking energy: -87.386 Base-Backbone interact. energy: -1.507 local terms energy: -114.913714 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -17.503 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: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -313.184496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.184496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.184496 (E_RNA) where: Base-Base interactions energy: -196.637 where: short stacking energy: -97.994 Base-Backbone interact. energy: 0.206 local terms energy: -116.753310 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -206.665257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.665257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.665257 (E_RNA) where: Base-Base interactions energy: -103.109 where: short stacking energy: -61.331 Base-Backbone interact. energy: 0.421 local terms energy: -103.978033 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -7.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -225.341706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.341706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.341706 (E_RNA) where: Base-Base interactions energy: -121.361 where: short stacking energy: -64.296 Base-Backbone interact. energy: -0.756 local terms energy: -103.224464 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -12.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -487.700633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.700633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.700633 (E_RNA) where: Base-Base interactions energy: -332.055 where: short stacking energy: -151.587 Base-Backbone interact. energy: 0.307 local terms energy: -155.953121 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -38.699 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: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -503.109344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.109344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.109344 (E_RNA) where: Base-Base interactions energy: -343.278 where: short stacking energy: -146.845 Base-Backbone interact. energy: -1.844 local terms energy: -157.987265 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -46.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -451.254454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.254454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.254454 (E_RNA) where: Base-Base interactions energy: -314.102 where: short stacking energy: -124.578 Base-Backbone interact. energy: 0.722 local terms energy: -137.874474 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -30.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -458.917584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.917584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.917584 (E_RNA) where: Base-Base interactions energy: -310.931 where: short stacking energy: -137.657 Base-Backbone interact. energy: -0.263 local terms energy: -147.723712 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -448.032188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.032188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.032188 (E_RNA) where: Base-Base interactions energy: -299.064 where: short stacking energy: -145.499 Base-Backbone interact. energy: -0.135 local terms energy: -148.832896 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -399.976245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.976245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.976245 (E_RNA) where: Base-Base interactions energy: -259.112 where: short stacking energy: -119.956 Base-Backbone interact. energy: -0.137 local terms energy: -140.727755 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -28.177 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: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -320.508236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.508236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.508236 (E_RNA) where: Base-Base interactions energy: -198.569 where: short stacking energy: -86.412 Base-Backbone interact. energy: -0.443 local terms energy: -121.496513 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -18.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -326.995818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.995818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.995818 (E_RNA) where: Base-Base interactions energy: -202.790 where: short stacking energy: -90.412 Base-Backbone interact. energy: 0.135 local terms energy: -124.341500 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -19.393 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: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -270.303478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.303478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.303478 (E_RNA) where: Base-Base interactions energy: -165.591 where: short stacking energy: -87.172 Base-Backbone interact. energy: -1.965 local terms energy: -102.747684 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -18.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -203.205296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.205296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.205296 (E_RNA) where: Base-Base interactions energy: -103.229 where: short stacking energy: -62.365 Base-Backbone interact. energy: -0.948 local terms energy: -99.027876 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -4.138 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: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -482.856863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.856863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.856863 (E_RNA) where: Base-Base interactions energy: -321.151 where: short stacking energy: -140.194 Base-Backbone interact. energy: -1.352 local terms energy: -160.353658 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -507.930141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.930141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.930141 (E_RNA) where: Base-Base interactions energy: -358.161 where: short stacking energy: -155.999 Base-Backbone interact. energy: -0.726 local terms energy: -149.042964 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -44.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -445.206218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.206218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.206218 (E_RNA) where: Base-Base interactions energy: -292.985 where: short stacking energy: -137.023 Base-Backbone interact. energy: -1.419 local terms energy: -150.802206 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -40.059 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: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -446.756547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.756547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.756547 (E_RNA) where: Base-Base interactions energy: -296.916 where: short stacking energy: -158.951 Base-Backbone interact. energy: -0.482 local terms energy: -149.358258 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -48.779 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: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -447.085997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.085997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.085997 (E_RNA) where: Base-Base interactions energy: -307.100 where: short stacking energy: -123.384 Base-Backbone interact. energy: -1.302 local terms energy: -138.683736 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -27.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -406.687456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.687456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.687456 (E_RNA) where: Base-Base interactions energy: -283.477 where: short stacking energy: -132.187 Base-Backbone interact. energy: -1.838 local terms energy: -121.372095 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -14.059 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: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -338.930754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.930754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.930754 (E_RNA) where: Base-Base interactions energy: -214.518 where: short stacking energy: -96.952 Base-Backbone interact. energy: -0.961 local terms energy: -123.451371 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -20.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -283.542341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.542341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.542341 (E_RNA) where: Base-Base interactions energy: -171.106 where: short stacking energy: -88.751 Base-Backbone interact. energy: 0.646 local terms energy: -113.081581 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -15.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -301.449339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.449339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.449339 (E_RNA) where: Base-Base interactions energy: -190.126 where: short stacking energy: -82.141 Base-Backbone interact. energy: -0.379 local terms energy: -110.943840 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -19.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -201.150363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.150363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.150363 (E_RNA) where: Base-Base interactions energy: -104.144 where: short stacking energy: -48.773 Base-Backbone interact. energy: -0.305 local terms energy: -96.700466 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -7.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -521.806010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.806010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.806010 (E_RNA) where: Base-Base interactions energy: -369.052 where: short stacking energy: -157.560 Base-Backbone interact. energy: -1.422 local terms energy: -151.331837 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -462.571953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.571953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.571953 (E_RNA) where: Base-Base interactions energy: -313.190 where: short stacking energy: -131.397 Base-Backbone interact. energy: 0.153 local terms energy: -149.535701 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -33.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -444.559615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.559615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.559615 (E_RNA) where: Base-Base interactions energy: -291.450 where: short stacking energy: -138.032 Base-Backbone interact. energy: -0.404 local terms energy: -152.704922 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -433.441174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.441174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.441174 (E_RNA) where: Base-Base interactions energy: -292.502 where: short stacking energy: -132.231 Base-Backbone interact. energy: 1.072 local terms energy: -142.011872 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -20.393 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: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -432.955877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.955877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.955877 (E_RNA) where: Base-Base interactions energy: -297.700 where: short stacking energy: -124.347 Base-Backbone interact. energy: -1.807 local terms energy: -133.448438 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -31.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -400.736101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.736101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.736101 (E_RNA) where: Base-Base interactions energy: -270.206 where: short stacking energy: -132.544 Base-Backbone interact. energy: -0.003 local terms energy: -130.526889 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -340.328068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.328068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.328068 (E_RNA) where: Base-Base interactions energy: -221.592 where: short stacking energy: -101.249 Base-Backbone interact. energy: -0.171 local terms energy: -118.564934 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -287.640682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.640682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.640682 (E_RNA) where: Base-Base interactions energy: -169.924 where: short stacking energy: -84.345 Base-Backbone interact. energy: -0.179 local terms energy: -117.537321 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -16.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -216.166566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.166566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.166566 (E_RNA) where: Base-Base interactions energy: -110.888 where: short stacking energy: -67.003 Base-Backbone interact. energy: -0.637 local terms energy: -104.641698 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -11.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -282.198475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.198475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.198475 (E_RNA) where: Base-Base interactions energy: -188.750 where: short stacking energy: -79.271 Base-Backbone interact. energy: 0.412 local terms energy: -93.860888 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -11.919 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: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -514.586934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.586934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.586934 (E_RNA) where: Base-Base interactions energy: -365.670 where: short stacking energy: -156.269 Base-Backbone interact. energy: -0.865 local terms energy: -148.052066 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -44.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -458.271210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.271210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.271210 (E_RNA) where: Base-Base interactions energy: -319.420 where: short stacking energy: -143.857 Base-Backbone interact. energy: -0.287 local terms energy: -138.564492 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -31.945 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: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -450.580212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.580212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.580212 (E_RNA) where: Base-Base interactions energy: -282.286 where: short stacking energy: -144.084 Base-Backbone interact. energy: -0.651 local terms energy: -167.643574 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -42.819 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: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -446.124841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.124841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.124841 (E_RNA) where: Base-Base interactions energy: -309.210 where: short stacking energy: -139.678 Base-Backbone interact. energy: -0.083 local terms energy: -136.832277 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -414.454827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.454827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.454827 (E_RNA) where: Base-Base interactions energy: -283.323 where: short stacking energy: -129.736 Base-Backbone interact. energy: 0.511 local terms energy: -131.642064 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -34.881 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: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -398.417328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.417328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.417328 (E_RNA) where: Base-Base interactions energy: -269.115 where: short stacking energy: -122.199 Base-Backbone interact. energy: -0.048 local terms energy: -129.254484 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -31.863 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: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -277.164039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.164039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.164039 (E_RNA) where: Base-Base interactions energy: -155.319 where: short stacking energy: -81.698 Base-Backbone interact. energy: -0.369 local terms energy: -121.475860 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -13.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -270.428072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.428072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.428072 (E_RNA) where: Base-Base interactions energy: -157.440 where: short stacking energy: -74.410 Base-Backbone interact. energy: 1.555 local terms energy: -114.542912 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -14.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -269.923527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.923527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.923527 (E_RNA) where: Base-Base interactions energy: -159.572 where: short stacking energy: -87.353 Base-Backbone interact. energy: -0.226 local terms energy: -110.125428 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -20.969 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: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -208.434706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.434706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.434706 (E_RNA) where: Base-Base interactions energy: -115.568 where: short stacking energy: -60.710 Base-Backbone interact. energy: 0.782 local terms energy: -93.649190 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -12.585 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: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -521.614431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.614431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.614431 (E_RNA) where: Base-Base interactions energy: -365.763 where: short stacking energy: -147.479 Base-Backbone interact. energy: -0.208 local terms energy: -155.643412 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -39.098 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: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -468.229270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.229270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.229270 (E_RNA) where: Base-Base interactions energy: -323.639 where: short stacking energy: -145.518 Base-Backbone interact. energy: -1.311 local terms energy: -143.279329 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -26.812 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: 192 Temperature: 1.000000 Total energy: -467.408757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.408757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.408757 (E_RNA) where: Base-Base interactions energy: -310.054 where: short stacking energy: -141.153 Base-Backbone interact. energy: -0.170 local terms energy: -157.184637 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -33.621 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: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -403.847795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.847795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.847795 (E_RNA) where: Base-Base interactions energy: -260.722 where: short stacking energy: -137.736 Base-Backbone interact. energy: 1.854 local terms energy: -144.980069 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -36.879 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: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -435.630170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.630170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.630170 (E_RNA) where: Base-Base interactions energy: -294.177 where: short stacking energy: -139.410 Base-Backbone interact. energy: -1.015 local terms energy: -140.438617 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -389.158521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.158521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.158521 (E_RNA) where: Base-Base interactions energy: -259.223 where: short stacking energy: -104.793 Base-Backbone interact. energy: -1.091 local terms energy: -128.844874 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -22.288 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: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -305.471929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.471929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.471929 (E_RNA) where: Base-Base interactions energy: -205.114 where: short stacking energy: -86.178 Base-Backbone interact. energy: 0.360 local terms energy: -100.717820 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -12.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -234.719081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.719081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.719081 (E_RNA) where: Base-Base interactions energy: -128.226 where: short stacking energy: -67.867 Base-Backbone interact. energy: -0.426 local terms energy: -106.067671 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -9.805 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: 192 Temperature: 1.300000 Total energy: -200.849598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.849598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.849598 (E_RNA) where: Base-Base interactions energy: -112.362 where: short stacking energy: -73.779 Base-Backbone interact. energy: 0.412 local terms energy: -88.900359 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -11.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -281.473316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.473316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.473316 (E_RNA) where: Base-Base interactions energy: -168.911 where: short stacking energy: -99.760 Base-Backbone interact. energy: 0.226 local terms energy: -112.788038 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -18.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -507.458477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.458477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.458477 (E_RNA) where: Base-Base interactions energy: -363.177 where: short stacking energy: -141.279 Base-Backbone interact. energy: -0.799 local terms energy: -143.481872 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -480.388576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.388576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.388576 (E_RNA) where: Base-Base interactions energy: -320.928 where: short stacking energy: -140.681 Base-Backbone interact. energy: -0.198 local terms energy: -159.262818 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -44.292 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: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -461.736858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.736858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.736858 (E_RNA) where: Base-Base interactions energy: -310.071 where: short stacking energy: -133.909 Base-Backbone interact. energy: -1.021 local terms energy: -150.644723 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -30.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -435.373636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.373636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.373636 (E_RNA) where: Base-Base interactions energy: -287.325 where: short stacking energy: -115.251 Base-Backbone interact. energy: -0.557 local terms energy: -147.491154 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -27.230 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: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -394.237576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.237576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.237576 (E_RNA) where: Base-Base interactions energy: -258.849 where: short stacking energy: -124.769 Base-Backbone interact. energy: -0.320 local terms energy: -135.068906 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -410.547846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.547846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.547846 (E_RNA) where: Base-Base interactions energy: -272.516 where: short stacking energy: -120.194 Base-Backbone interact. energy: -0.332 local terms energy: -137.699451 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -30.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -358.192622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.192622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.192622 (E_RNA) where: Base-Base interactions energy: -245.058 where: short stacking energy: -113.145 Base-Backbone interact. energy: -1.037 local terms energy: -112.097381 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -18.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -250.251623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.251623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.251623 (E_RNA) where: Base-Base interactions energy: -139.906 where: short stacking energy: -70.684 Base-Backbone interact. energy: -1.217 local terms energy: -109.129178 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -11.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -205.179467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.179467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.179467 (E_RNA) where: Base-Base interactions energy: -115.007 where: short stacking energy: -76.215 Base-Backbone interact. energy: -0.769 local terms energy: -89.404068 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -6.574 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: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -227.711814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.711814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.711814 (E_RNA) where: Base-Base interactions energy: -133.021 where: short stacking energy: -50.164 Base-Backbone interact. energy: -1.129 local terms energy: -93.561791 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -3.069 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: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -511.238470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.238470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.238470 (E_RNA) where: Base-Base interactions energy: -372.359 where: short stacking energy: -148.516 Base-Backbone interact. energy: -0.850 local terms energy: -138.029263 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -475.647642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.647642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.647642 (E_RNA) where: Base-Base interactions energy: -324.364 where: short stacking energy: -153.394 Base-Backbone interact. energy: -0.792 local terms energy: -150.491322 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -42.350 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: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -456.774858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.774858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.774858 (E_RNA) where: Base-Base interactions energy: -318.483 where: short stacking energy: -137.191 Base-Backbone interact. energy: 1.259 local terms energy: -139.550622 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -425.298531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.298531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.298531 (E_RNA) where: Base-Base interactions energy: -290.630 where: short stacking energy: -120.217 Base-Backbone interact. energy: -0.500 local terms energy: -134.168595 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -20.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -408.065680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.065680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.065680 (E_RNA) where: Base-Base interactions energy: -262.522 where: short stacking energy: -132.436 Base-Backbone interact. energy: -0.357 local terms energy: -145.187076 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -397.642578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.642578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.642578 (E_RNA) where: Base-Base interactions energy: -276.853 where: short stacking energy: -105.026 Base-Backbone interact. energy: -0.398 local terms energy: -120.391460 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -22.392 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: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -363.443721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.443721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.443721 (E_RNA) where: Base-Base interactions energy: -233.349 where: short stacking energy: -100.540 Base-Backbone interact. energy: 0.165 local terms energy: -130.260018 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -19.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -223.604075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.604075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.604075 (E_RNA) where: Base-Base interactions energy: -125.585 where: short stacking energy: -90.988 Base-Backbone interact. energy: -1.344 local terms energy: -96.674581 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -8.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -244.808004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.808004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.808004 (E_RNA) where: Base-Base interactions energy: -136.456 where: short stacking energy: -72.125 Base-Backbone interact. energy: -0.343 local terms energy: -108.009251 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -10.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -183.813344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.813344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.813344 (E_RNA) where: Base-Base interactions energy: -99.650 where: short stacking energy: -68.930 Base-Backbone interact. energy: 1.457 local terms energy: -85.619995 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: 3.834 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: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -504.986324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.986324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.986324 (E_RNA) where: Base-Base interactions energy: -353.800 where: short stacking energy: -137.066 Base-Backbone interact. energy: -0.751 local terms energy: -150.435171 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -474.085434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.085434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.085434 (E_RNA) where: Base-Base interactions energy: -314.560 where: short stacking energy: -140.550 Base-Backbone interact. energy: -0.539 local terms energy: -158.985607 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -448.706697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.706697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.706697 (E_RNA) where: Base-Base interactions energy: -302.473 where: short stacking energy: -131.036 Base-Backbone interact. energy: -0.243 local terms energy: -145.990532 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -439.220436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.220436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.220436 (E_RNA) where: Base-Base interactions energy: -296.379 where: short stacking energy: -147.010 Base-Backbone interact. energy: -1.192 local terms energy: -141.648994 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -40.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -406.953817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.953817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.953817 (E_RNA) where: Base-Base interactions energy: -281.558 where: short stacking energy: -125.506 Base-Backbone interact. energy: -0.365 local terms energy: -125.031134 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -26.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -373.579483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.579483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.579483 (E_RNA) where: Base-Base interactions energy: -240.187 where: short stacking energy: -114.273 Base-Backbone interact. energy: -0.009 local terms energy: -133.383476 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -25.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -392.291038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.291038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.291038 (E_RNA) where: Base-Base interactions energy: -281.688 where: short stacking energy: -116.781 Base-Backbone interact. energy: -0.698 local terms energy: -109.904696 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -16.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -230.609625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.609625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.609625 (E_RNA) where: Base-Base interactions energy: -131.244 where: short stacking energy: -82.497 Base-Backbone interact. energy: 3.455 local terms energy: -102.820630 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -10.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -225.909947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.909947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.909947 (E_RNA) where: Base-Base interactions energy: -126.041 where: short stacking energy: -63.242 Base-Backbone interact. energy: -0.254 local terms energy: -99.615063 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -7.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -143.188707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.188707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.188707 (E_RNA) where: Base-Base interactions energy: -57.292 where: short stacking energy: -38.022 Base-Backbone interact. energy: -0.434 local terms energy: -85.462327 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -517.044310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.044310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.044310 (E_RNA) where: Base-Base interactions energy: -361.328 where: short stacking energy: -149.831 Base-Backbone interact. energy: -0.864 local terms energy: -154.852823 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -37.371 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: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -463.168621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.168621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.168621 (E_RNA) where: Base-Base interactions energy: -311.158 where: short stacking energy: -131.734 Base-Backbone interact. energy: -1.750 local terms energy: -150.261031 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -445.475430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.475430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.475430 (E_RNA) where: Base-Base interactions energy: -300.844 where: short stacking energy: -132.124 Base-Backbone interact. energy: -1.941 local terms energy: -142.690681 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -32.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -441.783388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.783388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.783388 (E_RNA) where: Base-Base interactions energy: -301.151 where: short stacking energy: -149.801 Base-Backbone interact. energy: -0.061 local terms energy: -140.571844 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -386.339026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.339026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.339026 (E_RNA) where: Base-Base interactions energy: -256.304 where: short stacking energy: -123.438 Base-Backbone interact. energy: -1.164 local terms energy: -128.871003 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -31.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -396.795590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.795590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.795590 (E_RNA) where: Base-Base interactions energy: -275.988 where: short stacking energy: -108.352 Base-Backbone interact. energy: -1.806 local terms energy: -119.001428 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -21.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -388.218390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.218390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.218390 (E_RNA) where: Base-Base interactions energy: -270.393 where: short stacking energy: -106.208 Base-Backbone interact. energy: -1.178 local terms energy: -116.647255 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -23.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -222.818738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.818738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.818738 (E_RNA) where: Base-Base interactions energy: -119.817 where: short stacking energy: -75.353 Base-Backbone interact. energy: 0.640 local terms energy: -103.641758 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -17.874 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: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -228.153541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.153541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.153541 (E_RNA) where: Base-Base interactions energy: -121.824 where: short stacking energy: -56.518 Base-Backbone interact. energy: -1.301 local terms energy: -105.029384 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -14.126 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: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -159.795023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.795023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.795023 (E_RNA) where: Base-Base interactions energy: -90.324 where: short stacking energy: -48.336 Base-Backbone interact. energy: 1.197 local terms energy: -70.667842 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -1.032 tors. eta vs tors. theta energy: 4.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -512.864000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.864000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.864000 (E_RNA) where: Base-Base interactions energy: -370.297 where: short stacking energy: -153.975 Base-Backbone interact. energy: -0.395 local terms energy: -142.171516 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -464.820610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.820610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.820610 (E_RNA) where: Base-Base interactions energy: -313.630 where: short stacking energy: -144.464 Base-Backbone interact. energy: 0.353 local terms energy: -151.542871 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -40.530 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: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -449.944691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.944691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.944691 (E_RNA) where: Base-Base interactions energy: -307.134 where: short stacking energy: -142.742 Base-Backbone interact. energy: 0.582 local terms energy: -143.393358 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -31.020 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: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -421.173146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.173146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.173146 (E_RNA) where: Base-Base interactions energy: -276.179 where: short stacking energy: -122.699 Base-Backbone interact. energy: -0.401 local terms energy: -144.593775 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -392.119521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.119521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.119521 (E_RNA) where: Base-Base interactions energy: -268.035 where: short stacking energy: -114.826 Base-Backbone interact. energy: -0.792 local terms energy: -123.293152 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -24.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -417.438765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.438765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.438765 (E_RNA) where: Base-Base interactions energy: -274.110 where: short stacking energy: -127.291 Base-Backbone interact. energy: -0.809 local terms energy: -142.519241 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -31.648 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: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -388.199782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.199782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.199782 (E_RNA) where: Base-Base interactions energy: -269.038 where: short stacking energy: -111.740 Base-Backbone interact. energy: -2.313 local terms energy: -116.848783 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -259.240758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.240758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.240758 (E_RNA) where: Base-Base interactions energy: -155.315 where: short stacking energy: -61.938 Base-Backbone interact. energy: -0.419 local terms energy: -103.507031 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -12.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -246.447827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.447827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.447827 (E_RNA) where: Base-Base interactions energy: -147.540 where: short stacking energy: -80.358 Base-Backbone interact. energy: -0.479 local terms energy: -98.429179 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -5.517 tors. eta vs tors. theta energy: -12.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -152.409493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.409493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.409493 (E_RNA) where: Base-Base interactions energy: -83.936 where: short stacking energy: -51.103 Base-Backbone interact. energy: 2.111 local terms energy: -70.584056 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: 3.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -523.870400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.870400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.870400 (E_RNA) where: Base-Base interactions energy: -373.293 where: short stacking energy: -146.478 Base-Backbone interact. energy: -0.669 local terms energy: -149.908765 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -475.693049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.693049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.693049 (E_RNA) where: Base-Base interactions energy: -314.760 where: short stacking energy: -140.208 Base-Backbone interact. energy: -0.434 local terms energy: -160.498130 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -444.326366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.326366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.326366 (E_RNA) where: Base-Base interactions energy: -298.532 where: short stacking energy: -123.304 Base-Backbone interact. energy: -0.437 local terms energy: -145.356855 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -30.534 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: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -432.456045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.456045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.456045 (E_RNA) where: Base-Base interactions energy: -285.197 where: short stacking energy: -141.004 Base-Backbone interact. energy: -0.055 local terms energy: -147.203898 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -41.551 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: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -405.244195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.244195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.244195 (E_RNA) where: Base-Base interactions energy: -286.734 where: short stacking energy: -115.142 Base-Backbone interact. energy: -1.283 local terms energy: -117.227327 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -21.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -386.506643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.506643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.506643 (E_RNA) where: Base-Base interactions energy: -260.455 where: short stacking energy: -114.184 Base-Backbone interact. energy: -0.533 local terms energy: -125.518783 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -15.621 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: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -376.132453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.132453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.132453 (E_RNA) where: Base-Base interactions energy: -259.108 where: short stacking energy: -105.408 Base-Backbone interact. energy: -0.366 local terms energy: -116.659289 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -25.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -326.004770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.004770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.004770 (E_RNA) where: Base-Base interactions energy: -218.124 where: short stacking energy: -77.779 Base-Backbone interact. energy: -0.523 local terms energy: -107.358688 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -15.935 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: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -248.965218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.965218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.965218 (E_RNA) where: Base-Base interactions energy: -149.917 where: short stacking energy: -82.734 Base-Backbone interact. energy: -0.449 local terms energy: -98.599097 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -14.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -141.650465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.650465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.650465 (E_RNA) where: Base-Base interactions energy: -49.104 where: short stacking energy: -47.198 Base-Backbone interact. energy: -0.530 local terms energy: -92.016540 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: 0.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -516.377423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.377423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.377423 (E_RNA) where: Base-Base interactions energy: -367.803 where: short stacking energy: -148.196 Base-Backbone interact. energy: -0.734 local terms energy: -147.840388 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -466.994864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.994864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.994864 (E_RNA) where: Base-Base interactions energy: -313.577 where: short stacking energy: -136.989 Base-Backbone interact. energy: 0.085 local terms energy: -153.502837 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -454.170536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.170536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.170536 (E_RNA) where: Base-Base interactions energy: -297.327 where: short stacking energy: -135.681 Base-Backbone interact. energy: -1.021 local terms energy: -155.821840 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -411.428294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.428294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.428294 (E_RNA) where: Base-Base interactions energy: -287.586 where: short stacking energy: -123.190 Base-Backbone interact. energy: -0.215 local terms energy: -123.626489 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -26.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -416.587636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.587636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.587636 (E_RNA) where: Base-Base interactions energy: -277.709 where: short stacking energy: -135.528 Base-Backbone interact. energy: -0.210 local terms energy: -138.668897 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -32.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -371.908562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.908562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.908562 (E_RNA) where: Base-Base interactions energy: -252.429 where: short stacking energy: -101.088 Base-Backbone interact. energy: 0.213 local terms energy: -119.692240 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -17.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -409.399236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.399236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.399236 (E_RNA) where: Base-Base interactions energy: -274.250 where: short stacking energy: -127.148 Base-Backbone interact. energy: -0.756 local terms energy: -134.393813 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -344.706294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.706294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.706294 (E_RNA) where: Base-Base interactions energy: -235.931 where: short stacking energy: -113.088 Base-Backbone interact. energy: -0.515 local terms energy: -108.259873 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -19.689 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: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -262.542130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.542130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.542130 (E_RNA) where: Base-Base interactions energy: -153.090 where: short stacking energy: -79.181 Base-Backbone interact. energy: 1.088 local terms energy: -110.539379 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -10.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -153.612088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.612088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.612088 (E_RNA) where: Base-Base interactions energy: -55.193 where: short stacking energy: -43.332 Base-Backbone interact. energy: -0.195 local terms energy: -98.224657 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -1.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -515.095544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.095544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.095544 (E_RNA) where: Base-Base interactions energy: -363.585 where: short stacking energy: -159.448 Base-Backbone interact. energy: -0.523 local terms energy: -150.986715 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -39.869 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: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -473.595981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.595981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.595981 (E_RNA) where: Base-Base interactions energy: -327.652 where: short stacking energy: -144.987 Base-Backbone interact. energy: -0.630 local terms energy: -145.314617 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -456.515085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.515085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.515085 (E_RNA) where: Base-Base interactions energy: -312.452 where: short stacking energy: -142.053 Base-Backbone interact. energy: -0.580 local terms energy: -143.482655 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -37.210 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: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -414.305626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.305626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.305626 (E_RNA) where: Base-Base interactions energy: -266.609 where: short stacking energy: -115.449 Base-Backbone interact. energy: -0.648 local terms energy: -147.048858 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -26.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -409.102132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.102132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.102132 (E_RNA) where: Base-Base interactions energy: -264.137 where: short stacking energy: -125.647 Base-Backbone interact. energy: -0.060 local terms energy: -144.905940 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -385.075711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.075711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.075711 (E_RNA) where: Base-Base interactions energy: -256.176 where: short stacking energy: -111.136 Base-Backbone interact. energy: -0.848 local terms energy: -128.051805 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -23.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -343.169669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.169669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.169669 (E_RNA) where: Base-Base interactions energy: -216.470 where: short stacking energy: -103.275 Base-Backbone interact. energy: -0.216 local terms energy: -126.483332 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -22.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -395.332363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.332363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.332363 (E_RNA) where: Base-Base interactions energy: -266.154 where: short stacking energy: -121.549 Base-Backbone interact. energy: 2.519 local terms energy: -131.697477 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -35.227 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: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -240.706607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.706607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.706607 (E_RNA) where: Base-Base interactions energy: -137.005 where: short stacking energy: -69.708 Base-Backbone interact. energy: 0.157 local terms energy: -103.858675 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -10.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -266.640704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.640704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.640704 (E_RNA) where: Base-Base interactions energy: -166.385 where: short stacking energy: -82.217 Base-Backbone interact. energy: 4.226 local terms energy: -104.481827 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -16.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -524.556597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.556597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.556597 (E_RNA) where: Base-Base interactions energy: -369.908 where: short stacking energy: -150.922 Base-Backbone interact. energy: -0.336 local terms energy: -154.311971 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -460.543837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.543837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.543837 (E_RNA) where: Base-Base interactions energy: -317.900 where: short stacking energy: -131.064 Base-Backbone interact. energy: -0.796 local terms energy: -141.847579 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -470.285734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.285734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.285734 (E_RNA) where: Base-Base interactions energy: -318.816 where: short stacking energy: -146.845 Base-Backbone interact. energy: -0.101 local terms energy: -151.368665 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -425.598073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.598073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.598073 (E_RNA) where: Base-Base interactions energy: -286.113 where: short stacking energy: -135.195 Base-Backbone interact. energy: -0.330 local terms energy: -139.155759 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -38.217 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: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -399.802558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.802558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.802558 (E_RNA) where: Base-Base interactions energy: -263.701 where: short stacking energy: -111.171 Base-Backbone interact. energy: -0.167 local terms energy: -135.934901 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -21.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -363.571591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.571591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.571591 (E_RNA) where: Base-Base interactions energy: -242.677 where: short stacking energy: -105.662 Base-Backbone interact. energy: -0.402 local terms energy: -120.492000 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -385.009092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.009092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.009092 (E_RNA) where: Base-Base interactions energy: -258.693 where: short stacking energy: -103.615 Base-Backbone interact. energy: -0.324 local terms energy: -125.992022 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -20.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -400.515749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.515749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.515749 (E_RNA) where: Base-Base interactions energy: -271.970 where: short stacking energy: -120.154 Base-Backbone interact. energy: -1.206 local terms energy: -127.339811 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -31.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -250.134743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.134743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.134743 (E_RNA) where: Base-Base interactions energy: -151.072 where: short stacking energy: -67.235 Base-Backbone interact. energy: -0.875 local terms energy: -98.187596 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -10.595 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: 201 Temperature: 1.350000 Total energy: -231.483154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.483154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.483154 (E_RNA) where: Base-Base interactions energy: -137.489 where: short stacking energy: -60.170 Base-Backbone interact. energy: 0.101 local terms energy: -94.094971 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: -10.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -531.029464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.029464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.029464 (E_RNA) where: Base-Base interactions energy: -381.406 where: short stacking energy: -154.821 Base-Backbone interact. energy: -0.520 local terms energy: -149.103659 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -41.680 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: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -466.676373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.676373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.676373 (E_RNA) where: Base-Base interactions energy: -312.658 where: short stacking energy: -145.070 Base-Backbone interact. energy: 0.918 local terms energy: -154.935942 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -34.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -466.039893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.039893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.039893 (E_RNA) where: Base-Base interactions energy: -312.600 where: short stacking energy: -145.314 Base-Backbone interact. energy: -0.523 local terms energy: -152.916849 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -38.814 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: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -432.951939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.951939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.951939 (E_RNA) where: Base-Base interactions energy: -290.606 where: short stacking energy: -146.525 Base-Backbone interact. energy: -0.017 local terms energy: -142.328702 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -417.637162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.637162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.637162 (E_RNA) where: Base-Base interactions energy: -279.306 where: short stacking energy: -123.240 Base-Backbone interact. energy: -0.331 local terms energy: -138.000165 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -28.578 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: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -349.418031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.418031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.418031 (E_RNA) where: Base-Base interactions energy: -226.186 where: short stacking energy: -106.121 Base-Backbone interact. energy: -0.298 local terms energy: -122.934037 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -20.939 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: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -361.798684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.798684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.798684 (E_RNA) where: Base-Base interactions energy: -252.878 where: short stacking energy: -110.925 Base-Backbone interact. energy: 0.250 local terms energy: -109.170817 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -29.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -378.280197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.280197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.280197 (E_RNA) where: Base-Base interactions energy: -273.473 where: short stacking energy: -104.854 Base-Backbone interact. energy: -0.603 local terms energy: -104.204059 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -12.944 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: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -277.941552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.941552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.941552 (E_RNA) where: Base-Base interactions energy: -172.840 where: short stacking energy: -80.887 Base-Backbone interact. energy: 1.534 local terms energy: -106.635715 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -16.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -192.063612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.063612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.063612 (E_RNA) where: Base-Base interactions energy: -106.408 where: short stacking energy: -54.255 Base-Backbone interact. energy: -0.803 local terms energy: -84.852189 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -6.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -524.003843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.003843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.003843 (E_RNA) where: Base-Base interactions energy: -367.845 where: short stacking energy: -149.573 Base-Backbone interact. energy: -0.404 local terms energy: -155.754353 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -475.263021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.263021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.263021 (E_RNA) where: Base-Base interactions energy: -324.237 where: short stacking energy: -146.819 Base-Backbone interact. energy: -0.246 local terms energy: -150.779215 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -480.679112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.679112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.679112 (E_RNA) where: Base-Base interactions energy: -321.752 where: short stacking energy: -146.255 Base-Backbone interact. energy: -0.325 local terms energy: -158.602889 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -397.371610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.371610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.371610 (E_RNA) where: Base-Base interactions energy: -258.421 where: short stacking energy: -115.940 Base-Backbone interact. energy: -1.133 local terms energy: -137.817854 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -27.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -430.980826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.980826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.980826 (E_RNA) where: Base-Base interactions energy: -277.818 where: short stacking energy: -136.468 Base-Backbone interact. energy: -1.341 local terms energy: -151.821382 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -37.673 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: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -380.926440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.926440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.926440 (E_RNA) where: Base-Base interactions energy: -245.630 where: short stacking energy: -116.450 Base-Backbone interact. energy: -0.173 local terms energy: -135.123652 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -31.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -338.609896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.609896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.609896 (E_RNA) where: Base-Base interactions energy: -226.219 where: short stacking energy: -92.976 Base-Backbone interact. energy: -0.041 local terms energy: -112.349346 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -16.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -369.840675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.840675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.840675 (E_RNA) where: Base-Base interactions energy: -239.907 where: short stacking energy: -107.716 Base-Backbone interact. energy: -0.245 local terms energy: -129.688522 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -24.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -282.877220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.877220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.877220 (E_RNA) where: Base-Base interactions energy: -173.476 where: short stacking energy: -96.495 Base-Backbone interact. energy: -1.632 local terms energy: -107.768748 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -19.518 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: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -252.601826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.601826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.601826 (E_RNA) where: Base-Base interactions energy: -151.136 where: short stacking energy: -75.517 Base-Backbone interact. energy: 0.025 local terms energy: -101.491578 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -18.052 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: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -526.052539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.052539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.052539 (E_RNA) where: Base-Base interactions energy: -370.089 where: short stacking energy: -142.501 Base-Backbone interact. energy: -0.972 local terms energy: -154.991493 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -477.335472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.335472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.335472 (E_RNA) where: Base-Base interactions energy: -326.466 where: short stacking energy: -141.741 Base-Backbone interact. energy: -0.192 local terms energy: -150.677752 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -35.861 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: 204 Temperature: 1.000000 Total energy: -477.617791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.617791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.617791 (E_RNA) where: Base-Base interactions energy: -329.923 where: short stacking energy: -140.099 Base-Backbone interact. energy: -0.363 local terms energy: -147.331386 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -38.385 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: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -431.712205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.712205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.712205 (E_RNA) where: Base-Base interactions energy: -293.463 where: short stacking energy: -111.283 Base-Backbone interact. energy: -0.350 local terms energy: -137.898795 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -29.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -434.093627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.093627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.093627 (E_RNA) where: Base-Base interactions energy: -289.960 where: short stacking energy: -150.993 Base-Backbone interact. energy: 0.461 local terms energy: -144.593989 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -367.711025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.711025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.711025 (E_RNA) where: Base-Base interactions energy: -237.853 where: short stacking energy: -109.498 Base-Backbone interact. energy: -0.582 local terms energy: -129.275938 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -25.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -365.914874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.914874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.914874 (E_RNA) where: Base-Base interactions energy: -254.375 where: short stacking energy: -101.379 Base-Backbone interact. energy: -0.306 local terms energy: -111.233790 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -23.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -331.092992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.092992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.092992 (E_RNA) where: Base-Base interactions energy: -223.763 where: short stacking energy: -97.312 Base-Backbone interact. energy: -0.293 local terms energy: -107.036034 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -11.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -262.402451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.402451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.402451 (E_RNA) where: Base-Base interactions energy: -160.629 where: short stacking energy: -65.338 Base-Backbone interact. energy: 2.434 local terms energy: -104.207252 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -9.179 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: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -238.693368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.693368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.693368 (E_RNA) where: Base-Base interactions energy: -146.053 where: short stacking energy: -64.519 Base-Backbone interact. energy: 0.490 local terms energy: -93.130834 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -4.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -546.430683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.430683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.430683 (E_RNA) where: Base-Base interactions energy: -388.951 where: short stacking energy: -152.084 Base-Backbone interact. energy: 1.622 local terms energy: -159.101847 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -41.106 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: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -478.810581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.810581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.810581 (E_RNA) where: Base-Base interactions energy: -318.798 where: short stacking energy: -140.010 Base-Backbone interact. energy: -0.436 local terms energy: -159.576537 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -471.984580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.984580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.984580 (E_RNA) where: Base-Base interactions energy: -327.165 where: short stacking energy: -152.864 Base-Backbone interact. energy: -0.244 local terms energy: -144.575591 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -39.033 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: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -424.041948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.041948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.041948 (E_RNA) where: Base-Base interactions energy: -285.353 where: short stacking energy: -119.470 Base-Backbone interact. energy: -0.381 local terms energy: -138.307993 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -414.567342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.567342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.567342 (E_RNA) where: Base-Base interactions energy: -280.859 where: short stacking energy: -135.434 Base-Backbone interact. energy: -0.283 local terms energy: -133.426214 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -405.958967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.958967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.958967 (E_RNA) where: Base-Base interactions energy: -274.111 where: short stacking energy: -119.517 Base-Backbone interact. energy: -0.670 local terms energy: -131.177774 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -24.374 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: 205 Temperature: 1.200000 Total energy: -355.444628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.444628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.444628 (E_RNA) where: Base-Base interactions energy: -242.910 where: short stacking energy: -114.072 Base-Backbone interact. energy: 0.922 local terms energy: -113.456912 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -21.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -309.904081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.904081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.904081 (E_RNA) where: Base-Base interactions energy: -202.575 where: short stacking energy: -88.841 Base-Backbone interact. energy: 1.476 local terms energy: -108.805396 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -17.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -251.201237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.201237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.201237 (E_RNA) where: Base-Base interactions energy: -153.050 where: short stacking energy: -65.522 Base-Backbone interact. energy: -0.334 local terms energy: -97.817175 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -5.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -185.161554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.161554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.161554 (E_RNA) where: Base-Base interactions energy: -100.413 where: short stacking energy: -59.472 Base-Backbone interact. energy: -0.410 local terms energy: -84.338146 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -2.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -546.027031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.027031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.027031 (E_RNA) where: Base-Base interactions energy: -386.586 where: short stacking energy: -156.634 Base-Backbone interact. energy: 1.254 local terms energy: -160.695115 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -19.691 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: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -472.312726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.312726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.312726 (E_RNA) where: Base-Base interactions energy: -318.658 where: short stacking energy: -145.247 Base-Backbone interact. energy: 0.469 local terms energy: -154.123635 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -460.826422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.826422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.826422 (E_RNA) where: Base-Base interactions energy: -321.510 where: short stacking energy: -144.771 Base-Backbone interact. energy: 0.033 local terms energy: -139.349677 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -36.335 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: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -423.461193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.461193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.461193 (E_RNA) where: Base-Base interactions energy: -290.600 where: short stacking energy: -111.924 Base-Backbone interact. energy: -0.365 local terms energy: -132.495932 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -401.572620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.572620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.572620 (E_RNA) where: Base-Base interactions energy: -268.096 where: short stacking energy: -114.864 Base-Backbone interact. energy: -0.855 local terms energy: -132.621273 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -24.138 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: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -406.404015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.404015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.404015 (E_RNA) where: Base-Base interactions energy: -254.840 where: short stacking energy: -124.786 Base-Backbone interact. energy: -0.183 local terms energy: -151.380703 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -371.170589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.170589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.170589 (E_RNA) where: Base-Base interactions energy: -242.661 where: short stacking energy: -105.223 Base-Backbone interact. energy: -0.270 local terms energy: -128.239831 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -24.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -311.453320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.453320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.453320 (E_RNA) where: Base-Base interactions energy: -192.131 where: short stacking energy: -82.394 Base-Backbone interact. energy: 3.034 local terms energy: -122.356033 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -15.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -272.255483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.255483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.255483 (E_RNA) where: Base-Base interactions energy: -159.387 where: short stacking energy: -71.451 Base-Backbone interact. energy: -0.209 local terms energy: -112.659043 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -15.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -146.759607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.759607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.759607 (E_RNA) where: Base-Base interactions energy: -52.196 where: short stacking energy: -27.394 Base-Backbone interact. energy: 0.753 local terms energy: -95.316755 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: 6.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -526.351505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.351505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.351505 (E_RNA) where: Base-Base interactions energy: -374.955 where: short stacking energy: -150.686 Base-Backbone interact. energy: 0.824 local terms energy: -152.220369 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -37.649 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: 207 Temperature: 0.950000 Total energy: -469.937952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.937952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.937952 (E_RNA) where: Base-Base interactions energy: -318.286 where: short stacking energy: -141.560 Base-Backbone interact. energy: -0.167 local terms energy: -151.484785 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -38.506 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -38.791 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: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -449.288207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.288207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.288207 (E_RNA) where: Base-Base interactions energy: -320.226 where: short stacking energy: -130.449 Base-Backbone interact. energy: -0.299 local terms energy: -128.763203 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -32.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -410.666929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.666929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.666929 (E_RNA) where: Base-Base interactions energy: -265.881 where: short stacking energy: -119.266 Base-Backbone interact. energy: 0.041 local terms energy: -144.826453 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -19.358 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: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -419.019516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.019516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.019516 (E_RNA) where: Base-Base interactions energy: -273.804 where: short stacking energy: -132.467 Base-Backbone interact. energy: -0.912 local terms energy: -144.303616 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -30.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -411.517402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.517402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.517402 (E_RNA) where: Base-Base interactions energy: -272.339 where: short stacking energy: -125.585 Base-Backbone interact. energy: -0.290 local terms energy: -138.888591 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -33.451 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: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -357.114088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.114088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.114088 (E_RNA) where: Base-Base interactions energy: -239.338 where: short stacking energy: -110.480 Base-Backbone interact. energy: -0.044 local terms energy: -117.731880 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -22.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -280.342047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.342047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.342047 (E_RNA) where: Base-Base interactions energy: -169.775 where: short stacking energy: -78.081 Base-Backbone interact. energy: 1.183 local terms energy: -111.750528 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -14.847 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: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -301.055154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.055154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.055154 (E_RNA) where: Base-Base interactions energy: -186.808 where: short stacking energy: -81.185 Base-Backbone interact. energy: -0.309 local terms energy: -113.938360 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -14.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -168.983722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.983722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.983722 (E_RNA) where: Base-Base interactions energy: -73.111 where: short stacking energy: -66.764 Base-Backbone interact. energy: -0.991 local terms energy: -94.882218 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -7.983 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: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -524.564275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.564275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.564275 (E_RNA) where: Base-Base interactions energy: -376.927 where: short stacking energy: -155.398 Base-Backbone interact. energy: -0.745 local terms energy: -146.892140 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -38.977 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: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -472.331415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.331415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.331415 (E_RNA) where: Base-Base interactions energy: -325.961 where: short stacking energy: -142.770 Base-Backbone interact. energy: -0.254 local terms energy: -146.116393 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -38.133 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: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -427.902153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.902153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.902153 (E_RNA) where: Base-Base interactions energy: -284.474 where: short stacking energy: -117.811 Base-Backbone interact. energy: -0.252 local terms energy: -143.176011 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -28.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -417.839791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.839791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.839791 (E_RNA) where: Base-Base interactions energy: -280.906 where: short stacking energy: -116.090 Base-Backbone interact. energy: -0.218 local terms energy: -136.715854 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -25.704 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: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -419.503492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.503492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.503492 (E_RNA) where: Base-Base interactions energy: -284.020 where: short stacking energy: -132.699 Base-Backbone interact. energy: -0.153 local terms energy: -135.330579 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -414.721167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.721167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.721167 (E_RNA) where: Base-Base interactions energy: -281.783 where: short stacking energy: -138.068 Base-Backbone interact. energy: -0.012 local terms energy: -132.926118 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -359.046821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.046821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.046821 (E_RNA) where: Base-Base interactions energy: -243.277 where: short stacking energy: -104.929 Base-Backbone interact. energy: -0.090 local terms energy: -115.679160 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -23.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -306.354857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.354857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.354857 (E_RNA) where: Base-Base interactions energy: -186.827 where: short stacking energy: -102.510 Base-Backbone interact. energy: -0.131 local terms energy: -119.396808 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -27.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -234.419025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.419025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.419025 (E_RNA) where: Base-Base interactions energy: -129.676 where: short stacking energy: -54.628 Base-Backbone interact. energy: 1.285 local terms energy: -106.027956 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -6.988 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: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -185.511155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.511155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.511155 (E_RNA) where: Base-Base interactions energy: -92.278 where: short stacking energy: -43.507 Base-Backbone interact. energy: -0.463 local terms energy: -92.769545 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -4.640 tors. eta vs tors. theta energy: 3.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -521.139344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.139344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.139344 (E_RNA) where: Base-Base interactions energy: -367.462 where: short stacking energy: -159.811 Base-Backbone interact. energy: 0.059 local terms energy: -153.737081 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -472.186719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.186719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.186719 (E_RNA) where: Base-Base interactions energy: -326.635 where: short stacking energy: -142.124 Base-Backbone interact. energy: -0.599 local terms energy: -144.952653 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -34.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -442.124301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.124301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.124301 (E_RNA) where: Base-Base interactions energy: -293.131 where: short stacking energy: -139.706 Base-Backbone interact. energy: -0.064 local terms energy: -148.928823 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -37.380 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: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -415.909180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.909180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.909180 (E_RNA) where: Base-Base interactions energy: -286.491 where: short stacking energy: -136.654 Base-Backbone interact. energy: 0.269 local terms energy: -129.687041 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -31.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -418.389277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.389277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.389277 (E_RNA) where: Base-Base interactions energy: -282.200 where: short stacking energy: -124.126 Base-Backbone interact. energy: -0.829 local terms energy: -135.360415 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -394.019590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.019590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.019590 (E_RNA) where: Base-Base interactions energy: -258.153 where: short stacking energy: -122.936 Base-Backbone interact. energy: -0.661 local terms energy: -135.204900 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -368.703625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.703625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.703625 (E_RNA) where: Base-Base interactions energy: -247.702 where: short stacking energy: -100.417 Base-Backbone interact. energy: 0.793 local terms energy: -121.795114 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -21.645 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: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -302.488573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.488573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.488573 (E_RNA) where: Base-Base interactions energy: -184.655 where: short stacking energy: -96.366 Base-Backbone interact. energy: -0.522 local terms energy: -117.311028 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -11.274 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: 209 Temperature: 1.300000 Total energy: -209.836097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.836097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.836097 (E_RNA) where: Base-Base interactions energy: -110.940 where: short stacking energy: -50.730 Base-Backbone interact. energy: -0.225 local terms energy: -98.670756 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -0.161 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: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -196.747961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.747961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.747961 (E_RNA) where: Base-Base interactions energy: -103.751 where: short stacking energy: -61.434 Base-Backbone interact. energy: 2.176 local terms energy: -95.172757 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -5.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -540.707621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.707621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.707621 (E_RNA) where: Base-Base interactions energy: -372.223 where: short stacking energy: -158.700 Base-Backbone interact. energy: -0.480 local terms energy: -168.004561 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -476.587867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.587867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.587867 (E_RNA) where: Base-Base interactions energy: -324.072 where: short stacking energy: -135.199 Base-Backbone interact. energy: -0.213 local terms energy: -152.302968 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -35.567 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: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -432.081370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.081370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.081370 (E_RNA) where: Base-Base interactions energy: -292.119 where: short stacking energy: -130.701 Base-Backbone interact. energy: -1.236 local terms energy: -138.726078 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -31.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -426.517909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.517909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.517909 (E_RNA) where: Base-Base interactions energy: -293.874 where: short stacking energy: -132.255 Base-Backbone interact. energy: -0.281 local terms energy: -132.363438 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -28.898 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: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -412.746473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.746473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.746473 (E_RNA) where: Base-Base interactions energy: -269.074 where: short stacking energy: -126.936 Base-Backbone interact. energy: 0.277 local terms energy: -143.948994 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -435.673672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.673672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.673672 (E_RNA) where: Base-Base interactions energy: -299.339 where: short stacking energy: -128.649 Base-Backbone interact. energy: -0.253 local terms energy: -136.081444 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -358.634655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.634655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.634655 (E_RNA) where: Base-Base interactions energy: -242.715 where: short stacking energy: -103.703 Base-Backbone interact. energy: -0.256 local terms energy: -115.663636 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -19.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -302.861179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.861179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.861179 (E_RNA) where: Base-Base interactions energy: -185.223 where: short stacking energy: -90.819 Base-Backbone interact. energy: -0.687 local terms energy: -116.950562 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -17.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -215.575373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.575373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.575373 (E_RNA) where: Base-Base interactions energy: -119.759 where: short stacking energy: -61.984 Base-Backbone interact. energy: -0.178 local terms energy: -95.638156 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -5.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -214.163686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.163686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.163686 (E_RNA) where: Base-Base interactions energy: -114.484 where: short stacking energy: -57.216 Base-Backbone interact. energy: -1.002 local terms energy: -98.678276 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -9.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -522.081382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.081382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.081382 (E_RNA) where: Base-Base interactions energy: -362.051 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.623 local terms energy: -159.407050 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -41.464 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: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -455.735783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.735783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.735783 (E_RNA) where: Base-Base interactions energy: -305.068 where: short stacking energy: -128.630 Base-Backbone interact. energy: -0.534 local terms energy: -150.133036 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -34.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -471.067738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.067738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.067738 (E_RNA) where: Base-Base interactions energy: -315.038 where: short stacking energy: -144.013 Base-Backbone interact. energy: -0.542 local terms energy: -155.488142 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -416.929581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.929581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.929581 (E_RNA) where: Base-Base interactions energy: -273.575 where: short stacking energy: -133.446 Base-Backbone interact. energy: 0.725 local terms energy: -144.079835 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -21.155 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: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -408.108239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.108239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.108239 (E_RNA) where: Base-Base interactions energy: -289.908 where: short stacking energy: -125.166 Base-Backbone interact. energy: 0.020 local terms energy: -118.220717 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -20.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -423.607830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.607830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.607830 (E_RNA) where: Base-Base interactions energy: -285.551 where: short stacking energy: -127.037 Base-Backbone interact. energy: -0.163 local terms energy: -137.894149 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -30.992 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: 211 Temperature: 1.200000 Total energy: -327.960955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.960955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.960955 (E_RNA) where: Base-Base interactions energy: -210.052 where: short stacking energy: -89.981 Base-Backbone interact. energy: -0.338 local terms energy: -117.571390 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -22.980 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: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -279.975508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.975508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.975508 (E_RNA) where: Base-Base interactions energy: -173.426 where: short stacking energy: -80.941 Base-Backbone interact. energy: 1.060 local terms energy: -107.609671 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -12.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -223.000562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.000562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.000562 (E_RNA) where: Base-Base interactions energy: -109.176 where: short stacking energy: -73.273 Base-Backbone interact. energy: -0.759 local terms energy: -113.065313 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -8.361 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: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -236.985260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.985260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.985260 (E_RNA) where: Base-Base interactions energy: -146.346 where: short stacking energy: -65.996 Base-Backbone interact. energy: 0.606 local terms energy: -91.245663 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -0.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -515.396500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.396500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.396500 (E_RNA) where: Base-Base interactions energy: -357.305 where: short stacking energy: -147.152 Base-Backbone interact. energy: -0.721 local terms energy: -157.370371 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -42.342 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: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -465.228217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.228217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.228217 (E_RNA) where: Base-Base interactions energy: -318.284 where: short stacking energy: -132.557 Base-Backbone interact. energy: 0.538 local terms energy: -147.481839 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -470.849720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.849720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.849720 (E_RNA) where: Base-Base interactions energy: -324.579 where: short stacking energy: -147.446 Base-Backbone interact. energy: -0.325 local terms energy: -145.945472 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -430.058771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.058771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.058771 (E_RNA) where: Base-Base interactions energy: -282.053 where: short stacking energy: -134.181 Base-Backbone interact. energy: -0.208 local terms energy: -147.797658 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -34.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -444.243795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.243795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.243795 (E_RNA) where: Base-Base interactions energy: -294.546 where: short stacking energy: -134.036 Base-Backbone interact. energy: -0.605 local terms energy: -149.093336 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -32.209 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: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -388.416927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.416927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.416927 (E_RNA) where: Base-Base interactions energy: -271.030 where: short stacking energy: -108.695 Base-Backbone interact. energy: 0.559 local terms energy: -117.946191 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -25.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -375.880591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.880591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.880591 (E_RNA) where: Base-Base interactions energy: -265.649 where: short stacking energy: -115.802 Base-Backbone interact. energy: -0.355 local terms energy: -109.877123 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -263.184695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.184695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.184695 (E_RNA) where: Base-Base interactions energy: -160.068 where: short stacking energy: -70.614 Base-Backbone interact. energy: 0.128 local terms energy: -103.245007 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -11.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -265.709083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.709083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.709083 (E_RNA) where: Base-Base interactions energy: -164.381 where: short stacking energy: -79.860 Base-Backbone interact. energy: -0.534 local terms energy: -100.794662 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -12.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -190.442467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.442467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.442467 (E_RNA) where: Base-Base interactions energy: -101.521 where: short stacking energy: -55.447 Base-Backbone interact. energy: 0.910 local terms energy: -89.831157 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -4.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -528.368968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.368968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.368968 (E_RNA) where: Base-Base interactions energy: -380.912 where: short stacking energy: -156.793 Base-Backbone interact. energy: -0.395 local terms energy: -147.062151 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -41.778 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: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -463.321681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.321681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.321681 (E_RNA) where: Base-Base interactions energy: -321.954 where: short stacking energy: -135.229 Base-Backbone interact. energy: -2.061 local terms energy: -139.306019 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -32.448 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: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -456.516422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.516422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.516422 (E_RNA) where: Base-Base interactions energy: -313.197 where: short stacking energy: -138.971 Base-Backbone interact. energy: -0.208 local terms energy: -143.111515 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -32.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -458.263899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.263899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.263899 (E_RNA) where: Base-Base interactions energy: -313.416 where: short stacking energy: -134.745 Base-Backbone interact. energy: -0.425 local terms energy: -144.422696 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -36.917 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: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -429.598225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.598225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.598225 (E_RNA) where: Base-Base interactions energy: -286.320 where: short stacking energy: -135.383 Base-Backbone interact. energy: -0.214 local terms energy: -143.064150 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -32.780 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: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -407.791748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.791748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.791748 (E_RNA) where: Base-Base interactions energy: -278.509 where: short stacking energy: -118.820 Base-Backbone interact. energy: -0.307 local terms energy: -128.975196 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -16.398 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: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -331.924771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.924771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.924771 (E_RNA) where: Base-Base interactions energy: -216.390 where: short stacking energy: -95.483 Base-Backbone interact. energy: -0.192 local terms energy: -115.343326 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -16.531 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: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -302.967317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.967317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.967317 (E_RNA) where: Base-Base interactions energy: -184.065 where: short stacking energy: -99.957 Base-Backbone interact. energy: 3.192 local terms energy: -122.094416 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -24.161 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: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -281.449814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.449814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.449814 (E_RNA) where: Base-Base interactions energy: -169.325 where: short stacking energy: -85.733 Base-Backbone interact. energy: 4.251 local terms energy: -116.375647 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -15.398 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: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -206.854399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.854399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.854399 (E_RNA) where: Base-Base interactions energy: -111.192 where: short stacking energy: -62.842 Base-Backbone interact. energy: -0.027 local terms energy: -95.635366 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -10.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -524.861254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.861254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.861254 (E_RNA) where: Base-Base interactions energy: -359.488 where: short stacking energy: -142.632 Base-Backbone interact. energy: -0.305 local terms energy: -165.068222 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -40.722 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: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -464.059966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.059966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.059966 (E_RNA) where: Base-Base interactions energy: -316.127 where: short stacking energy: -137.606 Base-Backbone interact. energy: -0.476 local terms energy: -147.457093 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -27.789 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: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -472.159476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.159476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.159476 (E_RNA) where: Base-Base interactions energy: -323.460 where: short stacking energy: -147.496 Base-Backbone interact. energy: -0.839 local terms energy: -147.860904 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -36.561 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: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -436.782590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.782590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.782590 (E_RNA) where: Base-Base interactions energy: -293.682 where: short stacking energy: -120.963 Base-Backbone interact. energy: 0.224 local terms energy: -143.324630 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -29.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -432.978808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.978808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.978808 (E_RNA) where: Base-Base interactions energy: -286.022 where: short stacking energy: -142.896 Base-Backbone interact. energy: -1.826 local terms energy: -145.131340 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -384.545104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.545104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.545104 (E_RNA) where: Base-Base interactions energy: -262.311 where: short stacking energy: -109.300 Base-Backbone interact. energy: -0.776 local terms energy: -121.457401 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -30.263 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: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -337.239637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.239637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.239637 (E_RNA) where: Base-Base interactions energy: -211.617 where: short stacking energy: -107.314 Base-Backbone interact. energy: 0.180 local terms energy: -125.802765 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -31.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -332.281727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.281727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.281727 (E_RNA) where: Base-Base interactions energy: -211.526 where: short stacking energy: -95.086 Base-Backbone interact. energy: -0.150 local terms energy: -120.605786 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -23.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -276.694279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.694279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.694279 (E_RNA) where: Base-Base interactions energy: -171.619 where: short stacking energy: -68.139 Base-Backbone interact. energy: -0.741 local terms energy: -104.334245 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -8.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -209.511042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.511042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.511042 (E_RNA) where: Base-Base interactions energy: -108.416 where: short stacking energy: -70.349 Base-Backbone interact. energy: -0.665 local terms energy: -100.429953 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -8.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -534.476141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.476141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.476141 (E_RNA) where: Base-Base interactions energy: -374.528 where: short stacking energy: -150.107 Base-Backbone interact. energy: -0.857 local terms energy: -159.091252 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -40.147 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: 215 Temperature: 0.950000 Total energy: -479.908524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.908524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.908524 (E_RNA) where: Base-Base interactions energy: -326.242 where: short stacking energy: -148.045 Base-Backbone interact. energy: -0.903 local terms energy: -152.763915 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -41.408 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: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -453.656261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.656261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.656261 (E_RNA) where: Base-Base interactions energy: -314.891 where: short stacking energy: -146.361 Base-Backbone interact. energy: -1.265 local terms energy: -137.499920 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -437.402955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.402955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.402955 (E_RNA) where: Base-Base interactions energy: -283.010 where: short stacking energy: -146.203 Base-Backbone interact. energy: -0.296 local terms energy: -154.096610 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -42.699 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: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -428.514315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.514315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.514315 (E_RNA) where: Base-Base interactions energy: -300.064 where: short stacking energy: -122.887 Base-Backbone interact. energy: -0.615 local terms energy: -127.834531 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -411.783978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.783978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.783978 (E_RNA) where: Base-Base interactions energy: -278.431 where: short stacking energy: -119.516 Base-Backbone interact. energy: 1.607 local terms energy: -134.959987 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -377.790696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.790696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.790696 (E_RNA) where: Base-Base interactions energy: -243.995 where: short stacking energy: -114.059 Base-Backbone interact. energy: 0.823 local terms energy: -134.618481 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -29.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -314.038568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.038568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.038568 (E_RNA) where: Base-Base interactions energy: -214.913 where: short stacking energy: -102.303 Base-Backbone interact. energy: 1.044 local terms energy: -100.169444 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -13.218 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: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -153.005487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.005487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.005487 (E_RNA) where: Base-Base interactions energy: -79.565 where: short stacking energy: -38.201 Base-Backbone interact. energy: 1.778 local terms energy: -75.218300 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: 4.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -198.822794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.822794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.822794 (E_RNA) where: Base-Base interactions energy: -117.195 where: short stacking energy: -67.281 Base-Backbone interact. energy: -1.128 local terms energy: -80.500358 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: 1.488 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: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -529.990191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.990191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.990191 (E_RNA) where: Base-Base interactions energy: -369.351 where: short stacking energy: -151.504 Base-Backbone interact. energy: -0.951 local terms energy: -159.688251 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -41.640 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: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -491.445992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.445992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.445992 (E_RNA) where: Base-Base interactions energy: -330.359 where: short stacking energy: -156.366 Base-Backbone interact. energy: -0.266 local terms energy: -160.821300 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -22.362 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: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -469.361604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.361604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.361604 (E_RNA) where: Base-Base interactions energy: -331.844 where: short stacking energy: -136.223 Base-Backbone interact. energy: -0.582 local terms energy: -136.935973 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -31.665 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: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -436.062854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.062854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.062854 (E_RNA) where: Base-Base interactions energy: -291.415 where: short stacking energy: -135.865 Base-Backbone interact. energy: -0.547 local terms energy: -144.101097 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -429.397255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.397255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.397255 (E_RNA) where: Base-Base interactions energy: -289.518 where: short stacking energy: -130.018 Base-Backbone interact. energy: -0.364 local terms energy: -139.515382 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -416.498988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.498988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.498988 (E_RNA) where: Base-Base interactions energy: -274.051 where: short stacking energy: -126.652 Base-Backbone interact. energy: 2.146 local terms energy: -144.594775 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -35.595 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: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -371.356853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.356853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.356853 (E_RNA) where: Base-Base interactions energy: -256.433 where: short stacking energy: -122.728 Base-Backbone interact. energy: 1.466 local terms energy: -116.389719 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -24.118 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: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -314.636952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.636952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.636952 (E_RNA) where: Base-Base interactions energy: -206.221 where: short stacking energy: -111.269 Base-Backbone interact. energy: -0.095 local terms energy: -108.321543 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -23.639 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: 216 Temperature: 1.300000 Total energy: -205.503038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.503038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.503038 (E_RNA) where: Base-Base interactions energy: -107.640 where: short stacking energy: -72.114 Base-Backbone interact. energy: 3.613 local terms energy: -101.476019 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -13.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -157.458793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.458793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.458793 (E_RNA) where: Base-Base interactions energy: -69.538 where: short stacking energy: -57.699 Base-Backbone interact. energy: -0.561 local terms energy: -87.360304 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -2.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -518.976840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.976840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.976840 (E_RNA) where: Base-Base interactions energy: -359.672 where: short stacking energy: -151.020 Base-Backbone interact. energy: -0.800 local terms energy: -158.505287 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -479.861273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.861273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.861273 (E_RNA) where: Base-Base interactions energy: -329.007 where: short stacking energy: -150.368 Base-Backbone interact. energy: -0.265 local terms energy: -150.589574 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -454.038735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.038735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.038735 (E_RNA) where: Base-Base interactions energy: -315.204 where: short stacking energy: -120.265 Base-Backbone interact. energy: -0.625 local terms energy: -138.209894 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -31.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -435.135317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.135317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.135317 (E_RNA) where: Base-Base interactions energy: -283.560 where: short stacking energy: -137.332 Base-Backbone interact. energy: -0.269 local terms energy: -151.306613 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -410.190977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.190977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.190977 (E_RNA) where: Base-Base interactions energy: -274.868 where: short stacking energy: -116.884 Base-Backbone interact. energy: -0.081 local terms energy: -135.241511 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -403.213082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.213082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.213082 (E_RNA) where: Base-Base interactions energy: -273.092 where: short stacking energy: -114.827 Base-Backbone interact. energy: -0.961 local terms energy: -129.160680 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -28.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -385.392149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.392149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.392149 (E_RNA) where: Base-Base interactions energy: -268.684 where: short stacking energy: -132.759 Base-Backbone interact. energy: -0.045 local terms energy: -116.662391 where: bonds (distance) C4'-P energy: -12.021 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -303.796898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.796898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.796898 (E_RNA) where: Base-Base interactions energy: -190.744 where: short stacking energy: -96.904 Base-Backbone interact. energy: -0.579 local terms energy: -112.473278 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -23.325 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: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -234.251432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.251432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.251432 (E_RNA) where: Base-Base interactions energy: -141.967 where: short stacking energy: -67.730 Base-Backbone interact. energy: 3.660 local terms energy: -95.944736 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -4.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -150.011051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.011051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.011051 (E_RNA) where: Base-Base interactions energy: -59.499 where: short stacking energy: -55.599 Base-Backbone interact. energy: 0.160 local terms energy: -90.671850 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -6.237 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: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -521.092328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.092328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.092328 (E_RNA) where: Base-Base interactions energy: -366.075 where: short stacking energy: -150.182 Base-Backbone interact. energy: -1.019 local terms energy: -153.998013 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -40.578 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: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -491.332301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.332301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.332301 (E_RNA) where: Base-Base interactions energy: -333.883 where: short stacking energy: -157.189 Base-Backbone interact. energy: -0.277 local terms energy: -157.173129 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -42.574 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: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -467.025281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.025281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.025281 (E_RNA) where: Base-Base interactions energy: -320.952 where: short stacking energy: -123.912 Base-Backbone interact. energy: -1.534 local terms energy: -144.539336 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -33.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -445.096010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.096010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.096010 (E_RNA) where: Base-Base interactions energy: -289.901 where: short stacking energy: -146.401 Base-Backbone interact. energy: -1.171 local terms energy: -154.024014 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -413.405272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.405272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.405272 (E_RNA) where: Base-Base interactions energy: -285.175 where: short stacking energy: -115.928 Base-Backbone interact. energy: -1.724 local terms energy: -126.506363 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -22.534 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: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -388.594115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.594115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.594115 (E_RNA) where: Base-Base interactions energy: -268.924 where: short stacking energy: -105.918 Base-Backbone interact. energy: 0.128 local terms energy: -119.797529 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -24.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -362.492628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.492628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.492628 (E_RNA) where: Base-Base interactions energy: -236.595 where: short stacking energy: -113.685 Base-Backbone interact. energy: -0.194 local terms energy: -125.703538 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -29.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -326.569659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.569659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.569659 (E_RNA) where: Base-Base interactions energy: -212.007 where: short stacking energy: -91.683 Base-Backbone interact. energy: -1.007 local terms energy: -113.555274 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -18.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -220.158520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.158520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.158520 (E_RNA) where: Base-Base interactions energy: -131.112 where: short stacking energy: -55.204 Base-Backbone interact. energy: 0.688 local terms energy: -89.734425 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: 0.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -160.409257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.409257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.409257 (E_RNA) where: Base-Base interactions energy: -55.738 where: short stacking energy: -48.607 Base-Backbone interact. energy: 0.551 local terms energy: -105.221496 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -5.148 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: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -530.044763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.044763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.044763 (E_RNA) where: Base-Base interactions energy: -372.167 where: short stacking energy: -156.452 Base-Backbone interact. energy: -0.832 local terms energy: -157.045555 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -22.364 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: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -493.049427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.049427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.049427 (E_RNA) where: Base-Base interactions energy: -334.340 where: short stacking energy: -148.248 Base-Backbone interact. energy: 0.008 local terms energy: -158.716993 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -42.297 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: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -458.247705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.247705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.247705 (E_RNA) where: Base-Base interactions energy: -320.282 where: short stacking energy: -126.804 Base-Backbone interact. energy: -0.917 local terms energy: -137.048950 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -27.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -456.975597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.975597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.975597 (E_RNA) where: Base-Base interactions energy: -292.837 where: short stacking energy: -152.183 Base-Backbone interact. energy: -0.046 local terms energy: -164.092271 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -414.636368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.636368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.636368 (E_RNA) where: Base-Base interactions energy: -267.171 where: short stacking energy: -118.354 Base-Backbone interact. energy: 0.279 local terms energy: -147.744473 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -392.210194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.210194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.210194 (E_RNA) where: Base-Base interactions energy: -267.717 where: short stacking energy: -121.426 Base-Backbone interact. energy: -0.070 local terms energy: -124.423647 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -24.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -365.236088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.236088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.236088 (E_RNA) where: Base-Base interactions energy: -232.258 where: short stacking energy: -108.074 Base-Backbone interact. energy: -0.110 local terms energy: -132.867510 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -27.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -329.588574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.588574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.588574 (E_RNA) where: Base-Base interactions energy: -216.537 where: short stacking energy: -105.598 Base-Backbone interact. energy: -0.465 local terms energy: -112.586369 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -22.247 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: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -216.358115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.358115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.358115 (E_RNA) where: Base-Base interactions energy: -120.544 where: short stacking energy: -46.879 Base-Backbone interact. energy: -1.016 local terms energy: -94.798188 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -4.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -143.061943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.061943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.061943 (E_RNA) where: Base-Base interactions energy: -55.089 where: short stacking energy: -36.460 Base-Backbone interact. energy: -0.009 local terms energy: -87.963802 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -5.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -516.348895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.348895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.348895 (E_RNA) where: Base-Base interactions energy: -361.849 where: short stacking energy: -147.772 Base-Backbone interact. energy: -1.160 local terms energy: -153.339843 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -476.054356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.054356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.054356 (E_RNA) where: Base-Base interactions energy: -330.808 where: short stacking energy: -146.252 Base-Backbone interact. energy: 1.373 local terms energy: -146.618888 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -458.939971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.939971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.939971 (E_RNA) where: Base-Base interactions energy: -309.520 where: short stacking energy: -134.740 Base-Backbone interact. energy: -1.387 local terms energy: -148.032999 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -442.546638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.546638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.546638 (E_RNA) where: Base-Base interactions energy: -283.191 where: short stacking energy: -136.809 Base-Backbone interact. energy: -0.112 local terms energy: -159.243861 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -413.816693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.816693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.816693 (E_RNA) where: Base-Base interactions energy: -283.403 where: short stacking energy: -121.489 Base-Backbone interact. energy: -0.943 local terms energy: -129.470647 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -28.372 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: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -391.580638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.580638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.580638 (E_RNA) where: Base-Base interactions energy: -254.828 where: short stacking energy: -114.542 Base-Backbone interact. energy: -0.533 local terms energy: -136.219599 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -33.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -339.800530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.800530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.800530 (E_RNA) where: Base-Base interactions energy: -218.660 where: short stacking energy: -88.503 Base-Backbone interact. energy: 0.243 local terms energy: -121.383441 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -19.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -334.846012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.846012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.846012 (E_RNA) where: Base-Base interactions energy: -203.918 where: short stacking energy: -106.671 Base-Backbone interact. energy: 0.702 local terms energy: -131.629199 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -20.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -208.057735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.057735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.057735 (E_RNA) where: Base-Base interactions energy: -111.256 where: short stacking energy: -66.252 Base-Backbone interact. energy: 0.078 local terms energy: -96.880280 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -7.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -148.410372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.410372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.410372 (E_RNA) where: Base-Base interactions energy: -66.956 where: short stacking energy: -48.170 Base-Backbone interact. energy: -1.010 local terms energy: -80.444279 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: 5.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -521.614738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.614738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.614738 (E_RNA) where: Base-Base interactions energy: -373.711 where: short stacking energy: -156.857 Base-Backbone interact. energy: 0.596 local terms energy: -148.499909 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -481.138915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.138915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.138915 (E_RNA) where: Base-Base interactions energy: -329.402 where: short stacking energy: -136.170 Base-Backbone interact. energy: -0.539 local terms energy: -151.197889 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -472.801825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.801825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.801825 (E_RNA) where: Base-Base interactions energy: -324.830 where: short stacking energy: -155.542 Base-Backbone interact. energy: -0.006 local terms energy: -147.965743 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -443.886018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.886018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.886018 (E_RNA) where: Base-Base interactions energy: -303.287 where: short stacking energy: -142.473 Base-Backbone interact. energy: -0.120 local terms energy: -140.478760 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -35.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -406.929256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.929256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.929256 (E_RNA) where: Base-Base interactions energy: -266.392 where: short stacking energy: -119.407 Base-Backbone interact. energy: -1.090 local terms energy: -139.447363 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -30.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -396.564883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.564883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.564883 (E_RNA) where: Base-Base interactions energy: -274.837 where: short stacking energy: -120.026 Base-Backbone interact. energy: -0.883 local terms energy: -120.844573 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -28.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -385.217156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.217156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.217156 (E_RNA) where: Base-Base interactions energy: -254.186 where: short stacking energy: -112.700 Base-Backbone interact. energy: -0.449 local terms energy: -130.582627 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -333.574078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.574078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.574078 (E_RNA) where: Base-Base interactions energy: -214.640 where: short stacking energy: -109.327 Base-Backbone interact. energy: -0.196 local terms energy: -118.738064 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -21.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -208.483884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.483884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.483884 (E_RNA) where: Base-Base interactions energy: -116.646 where: short stacking energy: -68.835 Base-Backbone interact. energy: -0.983 local terms energy: -90.855338 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -8.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -147.046805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.046805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.046805 (E_RNA) where: Base-Base interactions energy: -71.021 where: short stacking energy: -40.135 Base-Backbone interact. energy: -0.940 local terms energy: -75.085997 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -0.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -527.679472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.679472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.679472 (E_RNA) where: Base-Base interactions energy: -379.387 where: short stacking energy: -155.267 Base-Backbone interact. energy: -0.598 local terms energy: -147.694761 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -40.444 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: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -480.041936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.041936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.041936 (E_RNA) where: Base-Base interactions energy: -335.312 where: short stacking energy: -145.412 Base-Backbone interact. energy: 0.494 local terms energy: -145.223997 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -470.863969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.863969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.863969 (E_RNA) where: Base-Base interactions energy: -322.788 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.006 local terms energy: -148.069857 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -437.100574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.100574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.100574 (E_RNA) where: Base-Base interactions energy: -291.134 where: short stacking energy: -137.323 Base-Backbone interact. energy: -0.537 local terms energy: -145.430134 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -447.760222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.760222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.760222 (E_RNA) where: Base-Base interactions energy: -312.099 where: short stacking energy: -136.610 Base-Backbone interact. energy: 0.199 local terms energy: -135.859555 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -34.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -373.908353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.908353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.908353 (E_RNA) where: Base-Base interactions energy: -235.678 where: short stacking energy: -101.709 Base-Backbone interact. energy: 0.847 local terms energy: -139.077482 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -24.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -390.444055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.444055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.444055 (E_RNA) where: Base-Base interactions energy: -251.982 where: short stacking energy: -119.284 Base-Backbone interact. energy: 0.114 local terms energy: -138.576019 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -31.333 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: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -333.856204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.856204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.856204 (E_RNA) where: Base-Base interactions energy: -219.122 where: short stacking energy: -98.975 Base-Backbone interact. energy: 2.969 local terms energy: -117.703061 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -17.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -201.413328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.413328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.413328 (E_RNA) where: Base-Base interactions energy: -117.769 where: short stacking energy: -70.876 Base-Backbone interact. energy: 1.480 local terms energy: -85.124888 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -8.295 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: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -161.699434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.699434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.699434 (E_RNA) where: Base-Base interactions energy: -75.835 where: short stacking energy: -63.793 Base-Backbone interact. energy: -0.426 local terms energy: -85.437683 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -7.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -518.438851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.438851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.438851 (E_RNA) where: Base-Base interactions energy: -378.322 where: short stacking energy: -161.079 Base-Backbone interact. energy: -0.034 local terms energy: -140.082679 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -476.195636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.195636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.195636 (E_RNA) where: Base-Base interactions energy: -326.495 where: short stacking energy: -140.356 Base-Backbone interact. energy: 0.098 local terms energy: -149.799157 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -462.252038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.252038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.252038 (E_RNA) where: Base-Base interactions energy: -317.267 where: short stacking energy: -146.571 Base-Backbone interact. energy: -0.113 local terms energy: -144.872428 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -441.814673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.814673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.814673 (E_RNA) where: Base-Base interactions energy: -286.256 where: short stacking energy: -125.021 Base-Backbone interact. energy: -0.169 local terms energy: -155.388999 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -23.469 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: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -423.264506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.264506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.264506 (E_RNA) where: Base-Base interactions energy: -281.818 where: short stacking energy: -126.253 Base-Backbone interact. energy: -0.289 local terms energy: -141.157252 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -34.283 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: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -405.829696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.829696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.829696 (E_RNA) where: Base-Base interactions energy: -274.974 where: short stacking energy: -135.460 Base-Backbone interact. energy: 1.103 local terms energy: -131.958333 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -24.455 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: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -347.126021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.126021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.126021 (E_RNA) where: Base-Base interactions energy: -219.109 where: short stacking energy: -103.571 Base-Backbone interact. energy: -0.156 local terms energy: -127.860420 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -22.303 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: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -316.114305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.114305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.114305 (E_RNA) where: Base-Base interactions energy: -208.787 where: short stacking energy: -91.281 Base-Backbone interact. energy: -1.601 local terms energy: -105.726038 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -21.338 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: 223 Temperature: 1.300000 Total energy: -211.484627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.484627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.484627 (E_RNA) where: Base-Base interactions energy: -116.822 where: short stacking energy: -61.083 Base-Backbone interact. energy: -0.867 local terms energy: -93.795508 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -2.699 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: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -169.799989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.799989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.799989 (E_RNA) where: Base-Base interactions energy: -78.251 where: short stacking energy: -49.052 Base-Backbone interact. energy: 0.556 local terms energy: -92.105271 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -3.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -521.634292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.634292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.634292 (E_RNA) where: Base-Base interactions energy: -367.482 where: short stacking energy: -161.028 Base-Backbone interact. energy: -0.253 local terms energy: -153.899243 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -44.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -505.327744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.327744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.327744 (E_RNA) where: Base-Base interactions energy: -344.732 where: short stacking energy: -147.122 Base-Backbone interact. energy: -1.714 local terms energy: -158.881754 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -24.519 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: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -470.304253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.304253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.304253 (E_RNA) where: Base-Base interactions energy: -320.060 where: short stacking energy: -145.143 Base-Backbone interact. energy: 0.398 local terms energy: -150.641935 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -18.621 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: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -441.144486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.144486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.144486 (E_RNA) where: Base-Base interactions energy: -290.207 where: short stacking energy: -132.319 Base-Backbone interact. energy: -0.241 local terms energy: -150.695756 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -430.229750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.229750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.229750 (E_RNA) where: Base-Base interactions energy: -292.370 where: short stacking energy: -143.706 Base-Backbone interact. energy: -0.486 local terms energy: -137.373704 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -36.800 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: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -386.723990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.723990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.723990 (E_RNA) where: Base-Base interactions energy: -258.243 where: short stacking energy: -119.684 Base-Backbone interact. energy: -0.787 local terms energy: -127.693814 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -27.805 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: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -365.694135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.694135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.694135 (E_RNA) where: Base-Base interactions energy: -234.945 where: short stacking energy: -115.595 Base-Backbone interact. energy: -0.326 local terms energy: -130.423307 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -27.004 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: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -334.444956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.444956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.444956 (E_RNA) where: Base-Base interactions energy: -218.938 where: short stacking energy: -101.365 Base-Backbone interact. energy: 0.226 local terms energy: -115.732619 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -21.227 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: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -205.657611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.657611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.657611 (E_RNA) where: Base-Base interactions energy: -114.687 where: short stacking energy: -71.871 Base-Backbone interact. energy: 1.515 local terms energy: -92.485654 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -11.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -168.286192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.286192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.286192 (E_RNA) where: Base-Base interactions energy: -77.670 where: short stacking energy: -39.104 Base-Backbone interact. energy: 0.851 local terms energy: -91.467507 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -2.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -519.769815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.769815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.769815 (E_RNA) where: Base-Base interactions energy: -357.474 where: short stacking energy: -148.506 Base-Backbone interact. energy: -1.702 local terms energy: -160.593299 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -39.526 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: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -476.136468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.136468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.136468 (E_RNA) where: Base-Base interactions energy: -324.704 where: short stacking energy: -144.802 Base-Backbone interact. energy: 0.105 local terms energy: -151.537249 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -472.991678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.991678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.991678 (E_RNA) where: Base-Base interactions energy: -308.963 where: short stacking energy: -137.833 Base-Backbone interact. energy: -0.783 local terms energy: -163.245273 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -446.977344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.977344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.977344 (E_RNA) where: Base-Base interactions energy: -288.379 where: short stacking energy: -151.116 Base-Backbone interact. energy: -0.596 local terms energy: -158.002290 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -41.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -462.634850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.634850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.634850 (E_RNA) where: Base-Base interactions energy: -312.473 where: short stacking energy: -142.495 Base-Backbone interact. energy: -1.168 local terms energy: -148.993770 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -353.920852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.920852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.920852 (E_RNA) where: Base-Base interactions energy: -223.929 where: short stacking energy: -111.144 Base-Backbone interact. energy: -0.572 local terms energy: -129.419283 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -23.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -376.137829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.137829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.137829 (E_RNA) where: Base-Base interactions energy: -254.639 where: short stacking energy: -107.866 Base-Backbone interact. energy: -0.241 local terms energy: -121.257433 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -24.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -211.233386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.233386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.233386 (E_RNA) where: Base-Base interactions energy: -118.138 where: short stacking energy: -57.857 Base-Backbone interact. energy: 1.089 local terms energy: -94.184063 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -0.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -325.158561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.158561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.158561 (E_RNA) where: Base-Base interactions energy: -221.807 where: short stacking energy: -97.345 Base-Backbone interact. energy: 0.682 local terms energy: -104.033366 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -19.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -136.487125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.487125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.487125 (E_RNA) where: Base-Base interactions energy: -44.612 where: short stacking energy: -43.901 Base-Backbone interact. energy: -0.332 local terms energy: -91.543154 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -3.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -514.593091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.593091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.593091 (E_RNA) where: Base-Base interactions energy: -368.007 where: short stacking energy: -156.864 Base-Backbone interact. energy: -0.545 local terms energy: -146.041547 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -42.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -472.269551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.269551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.269551 (E_RNA) where: Base-Base interactions energy: -311.550 where: short stacking energy: -134.797 Base-Backbone interact. energy: -0.395 local terms energy: -160.324336 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -461.726339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.726339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.726339 (E_RNA) where: Base-Base interactions energy: -308.509 where: short stacking energy: -142.708 Base-Backbone interact. energy: -0.080 local terms energy: -153.137673 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -40.496 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: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -431.511207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.511207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.511207 (E_RNA) where: Base-Base interactions energy: -275.835 where: short stacking energy: -133.762 Base-Backbone interact. energy: -0.257 local terms energy: -155.419241 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -442.330517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.330517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.330517 (E_RNA) where: Base-Base interactions energy: -286.781 where: short stacking energy: -130.912 Base-Backbone interact. energy: -0.307 local terms energy: -155.243038 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -379.963497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.963497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.963497 (E_RNA) where: Base-Base interactions energy: -240.915 where: short stacking energy: -119.098 Base-Backbone interact. energy: -0.200 local terms energy: -138.848415 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -28.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -402.687669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.687669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.687669 (E_RNA) where: Base-Base interactions energy: -271.631 where: short stacking energy: -124.102 Base-Backbone interact. energy: -0.317 local terms energy: -130.739628 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -32.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -296.860599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.860599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.860599 (E_RNA) where: Base-Base interactions energy: -171.726 where: short stacking energy: -85.361 Base-Backbone interact. energy: -1.064 local terms energy: -124.070933 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -18.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -338.862621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.862621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.862621 (E_RNA) where: Base-Base interactions energy: -214.761 where: short stacking energy: -103.970 Base-Backbone interact. energy: 0.931 local terms energy: -125.031943 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -159.385388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.385388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.385388 (E_RNA) where: Base-Base interactions energy: -60.828 where: short stacking energy: -57.434 Base-Backbone interact. energy: -0.070 local terms energy: -98.487888 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -10.957 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: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -522.901580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.901580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.901580 (E_RNA) where: Base-Base interactions energy: -373.844 where: short stacking energy: -157.025 Base-Backbone interact. energy: -1.188 local terms energy: -147.869493 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -38.758 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: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -474.218405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.218405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.218405 (E_RNA) where: Base-Base interactions energy: -318.028 where: short stacking energy: -147.911 Base-Backbone interact. energy: 1.549 local terms energy: -157.739424 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -37.138 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: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -461.897694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.897694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.897694 (E_RNA) where: Base-Base interactions energy: -313.139 where: short stacking energy: -144.359 Base-Backbone interact. energy: -0.642 local terms energy: -148.116007 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -438.641308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.641308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.641308 (E_RNA) where: Base-Base interactions energy: -308.103 where: short stacking energy: -129.209 Base-Backbone interact. energy: -0.336 local terms energy: -130.202425 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -23.025 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: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -419.446165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.446165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.446165 (E_RNA) where: Base-Base interactions energy: -277.809 where: short stacking energy: -140.220 Base-Backbone interact. energy: 0.133 local terms energy: -141.770630 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -399.772185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.772185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.772185 (E_RNA) where: Base-Base interactions energy: -267.911 where: short stacking energy: -130.819 Base-Backbone interact. energy: -0.573 local terms energy: -131.288202 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -34.333 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: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -380.122259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.122259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.122259 (E_RNA) where: Base-Base interactions energy: -252.535 where: short stacking energy: -110.469 Base-Backbone interact. energy: -0.107 local terms energy: -127.480108 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -26.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -344.740984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.740984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.740984 (E_RNA) where: Base-Base interactions energy: -229.683 where: short stacking energy: -104.839 Base-Backbone interact. energy: -0.037 local terms energy: -115.021266 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -11.118 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -28.148 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: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -346.516693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.516693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.516693 (E_RNA) where: Base-Base interactions energy: -228.568 where: short stacking energy: -112.441 Base-Backbone interact. energy: -0.860 local terms energy: -117.088398 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -28.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -189.084992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.084992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.084992 (E_RNA) where: Base-Base interactions energy: -94.537 where: short stacking energy: -56.972 Base-Backbone interact. energy: -0.622 local terms energy: -93.926550 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -7.368 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: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -524.899793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.899793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.899793 (E_RNA) where: Base-Base interactions energy: -373.508 where: short stacking energy: -155.431 Base-Backbone interact. energy: -1.396 local terms energy: -149.995009 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -36.980 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: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -464.053791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.053791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.053791 (E_RNA) where: Base-Base interactions energy: -312.712 where: short stacking energy: -133.264 Base-Backbone interact. energy: -0.368 local terms energy: -150.973339 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -30.514 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: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -477.131288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.131288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.131288 (E_RNA) where: Base-Base interactions energy: -319.712 where: short stacking energy: -146.073 Base-Backbone interact. energy: -0.326 local terms energy: -157.093706 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -444.416728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.416728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.416728 (E_RNA) where: Base-Base interactions energy: -304.106 where: short stacking energy: -142.306 Base-Backbone interact. energy: -0.013 local terms energy: -140.297605 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -439.630755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.630755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.630755 (E_RNA) where: Base-Base interactions energy: -300.730 where: short stacking energy: -138.930 Base-Backbone interact. energy: -0.383 local terms energy: -138.517520 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -408.979618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.979618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.979618 (E_RNA) where: Base-Base interactions energy: -257.808 where: short stacking energy: -118.666 Base-Backbone interact. energy: -0.237 local terms energy: -150.935005 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -356.290910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.290910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.290910 (E_RNA) where: Base-Base interactions energy: -236.124 where: short stacking energy: -108.683 Base-Backbone interact. energy: 0.127 local terms energy: -120.293446 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -27.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -333.187877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.187877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.187877 (E_RNA) where: Base-Base interactions energy: -215.553 where: short stacking energy: -98.257 Base-Backbone interact. energy: -0.886 local terms energy: -116.749358 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -22.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -334.229182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.229182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.229182 (E_RNA) where: Base-Base interactions energy: -218.832 where: short stacking energy: -89.829 Base-Backbone interact. energy: -0.240 local terms energy: -115.157881 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -16.516 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: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -213.874996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.874996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.874996 (E_RNA) where: Base-Base interactions energy: -116.669 where: short stacking energy: -71.017 Base-Backbone interact. energy: 0.430 local terms energy: -97.635910 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -16.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -506.910072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.910072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.910072 (E_RNA) where: Base-Base interactions energy: -346.217 where: short stacking energy: -145.349 Base-Backbone interact. energy: -0.841 local terms energy: -159.852368 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -468.938385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.938385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.938385 (E_RNA) where: Base-Base interactions energy: -314.055 where: short stacking energy: -148.117 Base-Backbone interact. energy: 1.225 local terms energy: -156.107965 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -472.996754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.996754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.996754 (E_RNA) where: Base-Base interactions energy: -322.984 where: short stacking energy: -135.986 Base-Backbone interact. energy: 2.335 local terms energy: -152.347282 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -31.403 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: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -455.104146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.104146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.104146 (E_RNA) where: Base-Base interactions energy: -307.992 where: short stacking energy: -127.351 Base-Backbone interact. energy: -0.521 local terms energy: -146.590688 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -39.954 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: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -442.425438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.425438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.425438 (E_RNA) where: Base-Base interactions energy: -292.979 where: short stacking energy: -158.964 Base-Backbone interact. energy: -0.111 local terms energy: -149.335443 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -410.806452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.806452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.806452 (E_RNA) where: Base-Base interactions energy: -277.606 where: short stacking energy: -128.766 Base-Backbone interact. energy: -0.771 local terms energy: -132.430123 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -34.122 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -334.331597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.331597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.331597 (E_RNA) where: Base-Base interactions energy: -230.254 where: short stacking energy: -96.309 Base-Backbone interact. energy: -1.200 local terms energy: -102.877209 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -19.995 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: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -362.992758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.992758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.992758 (E_RNA) where: Base-Base interactions energy: -237.541 where: short stacking energy: -103.945 Base-Backbone interact. energy: -1.131 local terms energy: -124.320325 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -18.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -321.178843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.178843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.178843 (E_RNA) where: Base-Base interactions energy: -206.122 where: short stacking energy: -98.569 Base-Backbone interact. energy: -0.295 local terms energy: -114.761655 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -23.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -182.584804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.584804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.584804 (E_RNA) where: Base-Base interactions energy: -99.966 where: short stacking energy: -55.484 Base-Backbone interact. energy: 0.152 local terms energy: -82.771036 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -1.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -480.611032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.611032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.611032 (E_RNA) where: Base-Base interactions energy: -332.865 where: short stacking energy: -154.342 Base-Backbone interact. energy: -1.419 local terms energy: -146.326785 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -19.064 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: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -494.933062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.933062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.933062 (E_RNA) where: Base-Base interactions energy: -336.227 where: short stacking energy: -139.676 Base-Backbone interact. energy: -0.546 local terms energy: -158.160678 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -37.216 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: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -476.810810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.810810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.810810 (E_RNA) where: Base-Base interactions energy: -318.114 where: short stacking energy: -146.134 Base-Backbone interact. energy: -0.026 local terms energy: -158.670850 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -427.494113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.494113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.494113 (E_RNA) where: Base-Base interactions energy: -288.526 where: short stacking energy: -118.468 Base-Backbone interact. energy: 0.975 local terms energy: -139.943746 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -36.502 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -437.616620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.616620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.616620 (E_RNA) where: Base-Base interactions energy: -287.432 where: short stacking energy: -137.512 Base-Backbone interact. energy: -0.028 local terms energy: -150.156745 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -422.211125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.211125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.211125 (E_RNA) where: Base-Base interactions energy: -279.270 where: short stacking energy: -142.340 Base-Backbone interact. energy: -0.085 local terms energy: -142.855904 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -19.197 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: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -379.823120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.823120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.823120 (E_RNA) where: Base-Base interactions energy: -252.518 where: short stacking energy: -113.350 Base-Backbone interact. energy: 1.335 local terms energy: -128.639657 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -24.808 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: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -333.367035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.367035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.367035 (E_RNA) where: Base-Base interactions energy: -224.574 where: short stacking energy: -89.521 Base-Backbone interact. energy: 0.197 local terms energy: -108.989897 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -288.956308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.956308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.956308 (E_RNA) where: Base-Base interactions energy: -186.421 where: short stacking energy: -85.097 Base-Backbone interact. energy: -0.222 local terms energy: -102.313680 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -18.180 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: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -192.092455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.092455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.092455 (E_RNA) where: Base-Base interactions energy: -93.581 where: short stacking energy: -54.856 Base-Backbone interact. energy: 0.073 local terms energy: -98.583947 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -13.022 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: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -497.701824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.701824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.701824 (E_RNA) where: Base-Base interactions energy: -330.016 where: short stacking energy: -152.692 Base-Backbone interact. energy: -0.213 local terms energy: -167.473378 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -480.643989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.643989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.643989 (E_RNA) where: Base-Base interactions energy: -323.658 where: short stacking energy: -142.861 Base-Backbone interact. energy: -0.516 local terms energy: -156.470575 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -496.018825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.018825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.018825 (E_RNA) where: Base-Base interactions energy: -344.774 where: short stacking energy: -154.194 Base-Backbone interact. energy: -0.459 local terms energy: -150.785240 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -455.709701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.709701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.709701 (E_RNA) where: Base-Base interactions energy: -303.071 where: short stacking energy: -155.510 Base-Backbone interact. energy: -0.425 local terms energy: -152.213421 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -44.011 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: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -405.154501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.154501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.154501 (E_RNA) where: Base-Base interactions energy: -266.702 where: short stacking energy: -119.223 Base-Backbone interact. energy: -0.828 local terms energy: -137.624377 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -29.780 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: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -437.200573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.200573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.200573 (E_RNA) where: Base-Base interactions energy: -289.874 where: short stacking energy: -137.750 Base-Backbone interact. energy: -0.031 local terms energy: -147.295245 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -374.729563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.729563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.729563 (E_RNA) where: Base-Base interactions energy: -260.473 where: short stacking energy: -105.717 Base-Backbone interact. energy: -0.838 local terms energy: -113.418329 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -20.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -299.948078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.948078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.948078 (E_RNA) where: Base-Base interactions energy: -196.149 where: short stacking energy: -101.264 Base-Backbone interact. energy: -0.435 local terms energy: -103.364547 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -18.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -287.601092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.601092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.601092 (E_RNA) where: Base-Base interactions energy: -171.579 where: short stacking energy: -85.931 Base-Backbone interact. energy: 1.324 local terms energy: -117.346947 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -11.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -156.632263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.632263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.632263 (E_RNA) where: Base-Base interactions energy: -72.053 where: short stacking energy: -62.520 Base-Backbone interact. energy: -0.488 local terms energy: -84.091271 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -9.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -493.675613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.675613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.675613 (E_RNA) where: Base-Base interactions energy: -331.906 where: short stacking energy: -156.792 Base-Backbone interact. energy: -0.244 local terms energy: -161.526009 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -39.342 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: 232 Temperature: 0.950000 Total energy: -469.949881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.949881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.949881 (E_RNA) where: Base-Base interactions energy: -313.469 where: short stacking energy: -142.212 Base-Backbone interact. energy: 0.377 local terms energy: -156.858311 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -498.608436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.608436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.608436 (E_RNA) where: Base-Base interactions energy: -346.122 where: short stacking energy: -136.492 Base-Backbone interact. energy: -0.203 local terms energy: -152.283480 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -444.443410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.443410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.443410 (E_RNA) where: Base-Base interactions energy: -299.112 where: short stacking energy: -146.947 Base-Backbone interact. energy: -0.065 local terms energy: -145.266899 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -41.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -417.745558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.745558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.745558 (E_RNA) where: Base-Base interactions energy: -266.377 where: short stacking energy: -135.774 Base-Backbone interact. energy: -0.145 local terms energy: -151.223488 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -40.983 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: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -390.926691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.926691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.926691 (E_RNA) where: Base-Base interactions energy: -263.572 where: short stacking energy: -112.993 Base-Backbone interact. energy: -0.777 local terms energy: -126.577495 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -23.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -321.866191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.866191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.866191 (E_RNA) where: Base-Base interactions energy: -195.865 where: short stacking energy: -97.456 Base-Backbone interact. energy: -0.199 local terms energy: -125.801870 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -17.631 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: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -319.708123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.708123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.708123 (E_RNA) where: Base-Base interactions energy: -213.579 where: short stacking energy: -95.979 Base-Backbone interact. energy: -0.681 local terms energy: -105.448612 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -16.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -266.196063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.196063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.196063 (E_RNA) where: Base-Base interactions energy: -169.030 where: short stacking energy: -86.364 Base-Backbone interact. energy: -0.152 local terms energy: -97.014081 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -9.394 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: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -161.709533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.709533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.709533 (E_RNA) where: Base-Base interactions energy: -64.588 where: short stacking energy: -63.307 Base-Backbone interact. energy: -0.401 local terms energy: -96.720945 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -2.790 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: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -495.434124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.434124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.434124 (E_RNA) where: Base-Base interactions energy: -340.863 where: short stacking energy: -151.674 Base-Backbone interact. energy: -0.688 local terms energy: -153.882890 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -38.751 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: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -505.081545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.081545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.081545 (E_RNA) where: Base-Base interactions energy: -352.262 where: short stacking energy: -150.723 Base-Backbone interact. energy: -0.795 local terms energy: -152.024864 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -38.404 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: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -480.772086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.772086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.772086 (E_RNA) where: Base-Base interactions energy: -326.705 where: short stacking energy: -146.499 Base-Backbone interact. energy: -0.700 local terms energy: -153.366842 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -43.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -426.033641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.033641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.033641 (E_RNA) where: Base-Base interactions energy: -287.119 where: short stacking energy: -138.713 Base-Backbone interact. energy: -0.225 local terms energy: -138.689625 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -33.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -399.442774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.442774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.442774 (E_RNA) where: Base-Base interactions energy: -258.795 where: short stacking energy: -124.767 Base-Backbone interact. energy: -0.028 local terms energy: -140.619805 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -32.395 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: 233 Temperature: 1.150000 Total energy: -385.285290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.285290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.285290 (E_RNA) where: Base-Base interactions energy: -257.545 where: short stacking energy: -113.435 Base-Backbone interact. energy: -1.228 local terms energy: -126.512589 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -20.563 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: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -315.449656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.449656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.449656 (E_RNA) where: Base-Base interactions energy: -183.481 where: short stacking energy: -85.982 Base-Backbone interact. energy: -0.270 local terms energy: -131.698771 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -19.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -315.350854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.350854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.350854 (E_RNA) where: Base-Base interactions energy: -212.838 where: short stacking energy: -90.440 Base-Backbone interact. energy: -0.337 local terms energy: -102.175724 where: bonds (distance) C4'-P energy: -8.826 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -16.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -322.125043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.125043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.125043 (E_RNA) where: Base-Base interactions energy: -221.679 where: short stacking energy: -90.308 Base-Backbone interact. energy: -1.549 local terms energy: -98.897768 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -13.328 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: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -134.091366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.091366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.091366 (E_RNA) where: Base-Base interactions energy: -54.199 where: short stacking energy: -49.372 Base-Backbone interact. energy: -0.552 local terms energy: -79.340234 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: 0.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -518.944849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.944849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.944849 (E_RNA) where: Base-Base interactions energy: -357.962 where: short stacking energy: -153.440 Base-Backbone interact. energy: 0.052 local terms energy: -161.035066 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -22.014 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: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -500.918832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.918832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.918832 (E_RNA) where: Base-Base interactions energy: -342.179 where: short stacking energy: -152.171 Base-Backbone interact. energy: -0.873 local terms energy: -157.866656 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -484.046393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.046393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.046393 (E_RNA) where: Base-Base interactions energy: -319.509 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.034 local terms energy: -164.503787 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -430.293746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.293746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.293746 (E_RNA) where: Base-Base interactions energy: -290.879 where: short stacking energy: -137.111 Base-Backbone interact. energy: -0.265 local terms energy: -139.150106 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -400.698344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.698344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.698344 (E_RNA) where: Base-Base interactions energy: -274.825 where: short stacking energy: -114.678 Base-Backbone interact. energy: -0.670 local terms energy: -125.203874 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -16.559 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: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -398.475907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.475907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.475907 (E_RNA) where: Base-Base interactions energy: -270.671 where: short stacking energy: -123.056 Base-Backbone interact. energy: -0.043 local terms energy: -127.762611 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -31.442 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: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -336.431744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.431744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.431744 (E_RNA) where: Base-Base interactions energy: -231.712 where: short stacking energy: -108.092 Base-Backbone interact. energy: -0.163 local terms energy: -104.556685 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -23.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -278.732013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.732013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.732013 (E_RNA) where: Base-Base interactions energy: -167.870 where: short stacking energy: -89.573 Base-Backbone interact. energy: -0.922 local terms energy: -109.939818 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -7.647 tors. eta vs tors. theta energy: -21.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -356.842934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.842934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.842934 (E_RNA) where: Base-Base interactions energy: -237.871 where: short stacking energy: -102.860 Base-Backbone interact. energy: -0.008 local terms energy: -118.963710 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -25.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -156.070835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.070835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.070835 (E_RNA) where: Base-Base interactions energy: -55.182 where: short stacking energy: -50.681 Base-Backbone interact. energy: 0.285 local terms energy: -101.173825 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -3.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -518.394971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.394971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.394971 (E_RNA) where: Base-Base interactions energy: -365.499 where: short stacking energy: -157.189 Base-Backbone interact. energy: -0.777 local terms energy: -152.118477 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -482.838935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.838935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.838935 (E_RNA) where: Base-Base interactions energy: -330.077 where: short stacking energy: -145.423 Base-Backbone interact. energy: 1.375 local terms energy: -154.136460 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -40.325 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: 235 Temperature: 1.000000 Total energy: -483.844038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.844038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.844038 (E_RNA) where: Base-Base interactions energy: -323.149 where: short stacking energy: -147.149 Base-Backbone interact. energy: -0.335 local terms energy: -160.360458 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -440.124366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.124366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.124366 (E_RNA) where: Base-Base interactions energy: -284.157 where: short stacking energy: -146.420 Base-Backbone interact. energy: -0.698 local terms energy: -155.268769 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -394.137730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.137730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.137730 (E_RNA) where: Base-Base interactions energy: -266.176 where: short stacking energy: -120.567 Base-Backbone interact. energy: 0.038 local terms energy: -127.999108 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -19.085 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: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -405.266889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.266889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.266889 (E_RNA) where: Base-Base interactions energy: -265.793 where: short stacking energy: -127.144 Base-Backbone interact. energy: -0.144 local terms energy: -139.329964 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -33.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -358.851873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.851873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.851873 (E_RNA) where: Base-Base interactions energy: -250.882 where: short stacking energy: -106.043 Base-Backbone interact. energy: 0.159 local terms energy: -108.128929 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -17.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -380.069646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.069646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.069646 (E_RNA) where: Base-Base interactions energy: -260.724 where: short stacking energy: -118.739 Base-Backbone interact. energy: -0.595 local terms energy: -118.750422 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -21.965 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: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -263.142019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.142019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.142019 (E_RNA) where: Base-Base interactions energy: -163.864 where: short stacking energy: -78.044 Base-Backbone interact. energy: -0.376 local terms energy: -98.901347 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -10.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -161.905542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.905542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.905542 (E_RNA) where: Base-Base interactions energy: -72.151 where: short stacking energy: -58.817 Base-Backbone interact. energy: 0.697 local terms energy: -90.451137 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -5.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -521.610482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.610482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.610482 (E_RNA) where: Base-Base interactions energy: -363.113 where: short stacking energy: -153.054 Base-Backbone interact. energy: -0.853 local terms energy: -157.644756 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -484.941779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.941779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.941779 (E_RNA) where: Base-Base interactions energy: -328.553 where: short stacking energy: -141.445 Base-Backbone interact. energy: 0.951 local terms energy: -157.339579 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -479.503954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.503954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.503954 (E_RNA) where: Base-Base interactions energy: -325.405 where: short stacking energy: -155.480 Base-Backbone interact. energy: -0.726 local terms energy: -153.372887 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -18.662 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: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -436.219052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.219052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.219052 (E_RNA) where: Base-Base interactions energy: -294.897 where: short stacking energy: -145.671 Base-Backbone interact. energy: 1.843 local terms energy: -143.165403 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -392.653265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.653265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.653265 (E_RNA) where: Base-Base interactions energy: -260.554 where: short stacking energy: -113.744 Base-Backbone interact. energy: -0.308 local terms energy: -131.791477 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -22.762 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: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -394.412462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.412462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.412462 (E_RNA) where: Base-Base interactions energy: -259.123 where: short stacking energy: -125.293 Base-Backbone interact. energy: -0.286 local terms energy: -135.002742 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -32.654 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: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -384.880294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.880294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.880294 (E_RNA) where: Base-Base interactions energy: -250.086 where: short stacking energy: -101.988 Base-Backbone interact. energy: -1.124 local terms energy: -133.670034 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -36.518 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -24.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -352.161286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.161286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.161286 (E_RNA) where: Base-Base interactions energy: -241.227 where: short stacking energy: -95.411 Base-Backbone interact. energy: -0.984 local terms energy: -109.949752 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -16.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -249.867584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.867584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.867584 (E_RNA) where: Base-Base interactions energy: -138.867 where: short stacking energy: -62.118 Base-Backbone interact. energy: -1.012 local terms energy: -109.988085 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -18.745 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: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -165.114214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.114214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.114214 (E_RNA) where: Base-Base interactions energy: -71.988 where: short stacking energy: -51.727 Base-Backbone interact. energy: 1.169 local terms energy: -94.295458 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -3.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -527.540999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.540999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.540999 (E_RNA) where: Base-Base interactions energy: -374.094 where: short stacking energy: -148.046 Base-Backbone interact. energy: -1.447 local terms energy: -151.999870 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -38.604 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: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -481.436259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.436259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.436259 (E_RNA) where: Base-Base interactions energy: -329.274 where: short stacking energy: -142.645 Base-Backbone interact. energy: 0.915 local terms energy: -153.077519 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -22.734 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: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -476.187814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.187814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.187814 (E_RNA) where: Base-Base interactions energy: -319.679 where: short stacking energy: -148.902 Base-Backbone interact. energy: -0.058 local terms energy: -156.450157 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -430.445587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.445587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.445587 (E_RNA) where: Base-Base interactions energy: -281.635 where: short stacking energy: -135.598 Base-Backbone interact. energy: 0.819 local terms energy: -149.630141 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -408.277019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.277019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.277019 (E_RNA) where: Base-Base interactions energy: -271.516 where: short stacking energy: -113.671 Base-Backbone interact. energy: -0.913 local terms energy: -135.847459 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -25.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -398.407632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.407632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.407632 (E_RNA) where: Base-Base interactions energy: -256.141 where: short stacking energy: -136.186 Base-Backbone interact. energy: -0.073 local terms energy: -142.194305 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -20.339 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: 237 Temperature: 1.200000 Total energy: -434.304155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.304155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.304155 (E_RNA) where: Base-Base interactions energy: -302.432 where: short stacking energy: -144.399 Base-Backbone interact. energy: -0.177 local terms energy: -131.695461 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -368.572892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.572892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.572892 (E_RNA) where: Base-Base interactions energy: -256.877 where: short stacking energy: -90.678 Base-Backbone interact. energy: 0.168 local terms energy: -111.863444 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -13.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -232.843313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.843313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.843313 (E_RNA) where: Base-Base interactions energy: -118.528 where: short stacking energy: -70.877 Base-Backbone interact. energy: -0.451 local terms energy: -113.865061 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -13.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -147.524326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.524326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.524326 (E_RNA) where: Base-Base interactions energy: -56.615 where: short stacking energy: -48.335 Base-Backbone interact. energy: -0.256 local terms energy: -90.653647 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -6.764 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: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -526.118268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.118268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.118268 (E_RNA) where: Base-Base interactions energy: -370.493 where: short stacking energy: -153.509 Base-Backbone interact. energy: -0.957 local terms energy: -154.667717 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -40.847 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: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -471.201682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.201682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.201682 (E_RNA) where: Base-Base interactions energy: -329.114 where: short stacking energy: -147.184 Base-Backbone interact. energy: -0.439 local terms energy: -141.649039 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -461.687902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.687902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.687902 (E_RNA) where: Base-Base interactions energy: -311.864 where: short stacking energy: -143.165 Base-Backbone interact. energy: -0.658 local terms energy: -149.166460 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -37.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -445.125961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.125961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.125961 (E_RNA) where: Base-Base interactions energy: -304.863 where: short stacking energy: -148.238 Base-Backbone interact. energy: -0.251 local terms energy: -140.011441 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -404.631411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.631411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.631411 (E_RNA) where: Base-Base interactions energy: -256.374 where: short stacking energy: -127.167 Base-Backbone interact. energy: 0.191 local terms energy: -148.448729 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -391.870986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.870986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.870986 (E_RNA) where: Base-Base interactions energy: -275.342 where: short stacking energy: -114.237 Base-Backbone interact. energy: -0.572 local terms energy: -115.957325 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -16.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -393.151727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.151727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.151727 (E_RNA) where: Base-Base interactions energy: -260.863 where: short stacking energy: -104.918 Base-Backbone interact. energy: 1.071 local terms energy: -133.360541 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -12.145 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: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -350.751887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.751887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.751887 (E_RNA) where: Base-Base interactions energy: -236.836 where: short stacking energy: -92.701 Base-Backbone interact. energy: -0.873 local terms energy: -113.042490 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -7.341 tors. eta vs tors. theta energy: -13.838 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: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -213.653456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.653456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.653456 (E_RNA) where: Base-Base interactions energy: -131.072 where: short stacking energy: -61.975 Base-Backbone interact. energy: 0.470 local terms energy: -83.051185 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -2.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -166.484146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.484146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.484146 (E_RNA) where: Base-Base interactions energy: -69.320 where: short stacking energy: -67.952 Base-Backbone interact. energy: -0.273 local terms energy: -96.891862 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -10.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -514.727200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.727200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.727200 (E_RNA) where: Base-Base interactions energy: -369.140 where: short stacking energy: -151.296 Base-Backbone interact. energy: 2.670 local terms energy: -148.256847 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -35.371 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: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -485.256244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.256244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.256244 (E_RNA) where: Base-Base interactions energy: -332.274 where: short stacking energy: -156.206 Base-Backbone interact. energy: -0.387 local terms energy: -152.594858 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -449.386973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.386973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.386973 (E_RNA) where: Base-Base interactions energy: -300.746 where: short stacking energy: -134.826 Base-Backbone interact. energy: 2.567 local terms energy: -151.207886 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -33.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -447.152277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.152277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.152277 (E_RNA) where: Base-Base interactions energy: -284.040 where: short stacking energy: -137.054 Base-Backbone interact. energy: -0.281 local terms energy: -162.831176 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -398.963045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.963045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.963045 (E_RNA) where: Base-Base interactions energy: -269.735 where: short stacking energy: -124.204 Base-Backbone interact. energy: -0.447 local terms energy: -128.780892 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -30.757 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: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -381.706134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.706134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.706134 (E_RNA) where: Base-Base interactions energy: -271.275 where: short stacking energy: -110.724 Base-Backbone interact. energy: -0.733 local terms energy: -109.698696 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -14.411 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: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -359.329665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.329665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.329665 (E_RNA) where: Base-Base interactions energy: -241.119 where: short stacking energy: -108.262 Base-Backbone interact. energy: -0.356 local terms energy: -117.854818 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -21.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -354.359152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.359152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.359152 (E_RNA) where: Base-Base interactions energy: -243.035 where: short stacking energy: -95.622 Base-Backbone interact. energy: -0.143 local terms energy: -111.181323 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -16.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -229.011279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.011279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.011279 (E_RNA) where: Base-Base interactions energy: -131.173 where: short stacking energy: -73.082 Base-Backbone interact. energy: -0.579 local terms energy: -97.259100 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -6.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -149.688406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.688406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.688406 (E_RNA) where: Base-Base interactions energy: -56.141 where: short stacking energy: -52.484 Base-Backbone interact. energy: -0.624 local terms energy: -92.923945 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -2.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -521.679244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.679244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.679244 (E_RNA) where: Base-Base interactions energy: -369.321 where: short stacking energy: -147.703 Base-Backbone interact. energy: 0.437 local terms energy: -152.795546 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -39.582 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: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -479.338328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.338328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.338328 (E_RNA) where: Base-Base interactions energy: -336.867 where: short stacking energy: -144.825 Base-Backbone interact. energy: 0.210 local terms energy: -142.681318 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -454.656361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.656361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.656361 (E_RNA) where: Base-Base interactions energy: -303.551 where: short stacking energy: -131.472 Base-Backbone interact. energy: -0.379 local terms energy: -150.726227 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -38.422 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: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -438.012519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.012519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.012519 (E_RNA) where: Base-Base interactions energy: -288.574 where: short stacking energy: -147.708 Base-Backbone interact. energy: -0.050 local terms energy: -149.388689 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -418.835569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.835569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.835569 (E_RNA) where: Base-Base interactions energy: -284.587 where: short stacking energy: -124.852 Base-Backbone interact. energy: 0.404 local terms energy: -134.652276 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -389.020327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.020327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.020327 (E_RNA) where: Base-Base interactions energy: -268.018 where: short stacking energy: -125.971 Base-Backbone interact. energy: -1.324 local terms energy: -119.677768 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -30.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -373.587834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.587834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.587834 (E_RNA) where: Base-Base interactions energy: -251.145 where: short stacking energy: -99.042 Base-Backbone interact. energy: -0.542 local terms energy: -121.900832 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -13.508 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: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -349.095693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.095693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.095693 (E_RNA) where: Base-Base interactions energy: -240.353 where: short stacking energy: -90.563 Base-Backbone interact. energy: -0.837 local terms energy: -107.905647 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -19.058 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: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -230.704342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.704342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.704342 (E_RNA) where: Base-Base interactions energy: -117.651 where: short stacking energy: -71.056 Base-Backbone interact. energy: -0.053 local terms energy: -113.000643 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -19.317 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: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -137.044415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.044415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.044415 (E_RNA) where: Base-Base interactions energy: -58.254 where: short stacking energy: -58.254 Base-Backbone interact. energy: -0.167 local terms energy: -78.623149 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -1.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -526.322649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.322649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.322649 (E_RNA) where: Base-Base interactions energy: -376.406 where: short stacking energy: -148.652 Base-Backbone interact. energy: -0.228 local terms energy: -149.688708 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -45.710 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: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -478.296878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.296878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.296878 (E_RNA) where: Base-Base interactions energy: -322.867 where: short stacking energy: -152.080 Base-Backbone interact. energy: 1.534 local terms energy: -156.964475 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -41.012 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: 241 Temperature: 1.000000 Total energy: -470.473043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.473043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.473043 (E_RNA) where: Base-Base interactions energy: -315.525 where: short stacking energy: -141.477 Base-Backbone interact. energy: -0.384 local terms energy: -154.563967 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -457.538638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.538638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.538638 (E_RNA) where: Base-Base interactions energy: -304.546 where: short stacking energy: -148.222 Base-Backbone interact. energy: -0.008 local terms energy: -152.984462 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -411.733498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.733498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.733498 (E_RNA) where: Base-Base interactions energy: -277.007 where: short stacking energy: -122.402 Base-Backbone interact. energy: 0.648 local terms energy: -135.374040 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -27.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -404.684469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.684469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.684469 (E_RNA) where: Base-Base interactions energy: -279.236 where: short stacking energy: -129.919 Base-Backbone interact. energy: -0.411 local terms energy: -125.037691 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -30.101 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: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -362.966008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.966008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.966008 (E_RNA) where: Base-Base interactions energy: -245.864 where: short stacking energy: -101.900 Base-Backbone interact. energy: -0.610 local terms energy: -116.491928 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -22.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -346.143744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.143744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.143744 (E_RNA) where: Base-Base interactions energy: -229.774 where: short stacking energy: -97.272 Base-Backbone interact. energy: -0.192 local terms energy: -116.177709 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -13.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -224.634650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.634650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.634650 (E_RNA) where: Base-Base interactions energy: -120.693 where: short stacking energy: -78.894 Base-Backbone interact. energy: -0.413 local terms energy: -103.529110 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -12.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -146.003401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.003401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.003401 (E_RNA) where: Base-Base interactions energy: -61.405 where: short stacking energy: -39.802 Base-Backbone interact. energy: -0.289 local terms energy: -84.309897 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -8.254 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -5.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -520.555500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.555500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.555500 (E_RNA) where: Base-Base interactions energy: -366.368 where: short stacking energy: -144.627 Base-Backbone interact. energy: 0.942 local terms energy: -155.130133 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -476.099870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.099870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.099870 (E_RNA) where: Base-Base interactions energy: -316.916 where: short stacking energy: -146.612 Base-Backbone interact. energy: -0.035 local terms energy: -159.148754 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -40.697 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: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -479.341490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.341490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.341490 (E_RNA) where: Base-Base interactions energy: -326.646 where: short stacking energy: -146.624 Base-Backbone interact. energy: -0.881 local terms energy: -151.813838 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -41.402 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: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -429.440152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.440152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.440152 (E_RNA) where: Base-Base interactions energy: -286.325 where: short stacking energy: -137.014 Base-Backbone interact. energy: 0.255 local terms energy: -143.370239 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -411.299915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.299915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.299915 (E_RNA) where: Base-Base interactions energy: -292.461 where: short stacking energy: -119.169 Base-Backbone interact. energy: -0.123 local terms energy: -118.716439 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -24.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -389.717573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.717573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.717573 (E_RNA) where: Base-Base interactions energy: -274.403 where: short stacking energy: -127.770 Base-Backbone interact. energy: 0.779 local terms energy: -116.093570 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -30.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -355.568167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.568167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.568167 (E_RNA) where: Base-Base interactions energy: -242.576 where: short stacking energy: -100.120 Base-Backbone interact. energy: -0.375 local terms energy: -112.617301 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -22.286 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: 242 Temperature: 1.250000 Total energy: -350.118857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.118857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.118857 (E_RNA) where: Base-Base interactions energy: -244.462 where: short stacking energy: -103.148 Base-Backbone interact. energy: -0.811 local terms energy: -104.846505 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -25.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -254.697099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.697099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.697099 (E_RNA) where: Base-Base interactions energy: -151.016 where: short stacking energy: -83.273 Base-Backbone interact. energy: -0.662 local terms energy: -103.018833 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -10.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -148.519777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.519777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.519777 (E_RNA) where: Base-Base interactions energy: -62.790 where: short stacking energy: -62.790 Base-Backbone interact. energy: -0.463 local terms energy: -85.266637 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -5.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -517.717059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.717059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.717059 (E_RNA) where: Base-Base interactions energy: -367.294 where: short stacking energy: -145.470 Base-Backbone interact. energy: -0.078 local terms energy: -150.344924 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -38.204 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: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -479.605211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.605211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.605211 (E_RNA) where: Base-Base interactions energy: -321.438 where: short stacking energy: -156.242 Base-Backbone interact. energy: -0.031 local terms energy: -158.136108 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -39.601 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: 243 Temperature: 1.000000 Total energy: -492.009410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.009410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.009410 (E_RNA) where: Base-Base interactions energy: -339.623 where: short stacking energy: -158.382 Base-Backbone interact. energy: -0.461 local terms energy: -151.925161 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -44.691 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: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -429.905286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.905286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.905286 (E_RNA) where: Base-Base interactions energy: -291.683 where: short stacking energy: -144.651 Base-Backbone interact. energy: -0.027 local terms energy: -138.195240 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -35.211 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: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -415.125603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.125603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.125603 (E_RNA) where: Base-Base interactions energy: -278.354 where: short stacking energy: -124.169 Base-Backbone interact. energy: -0.501 local terms energy: -136.270217 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -32.340 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: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -407.337919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.337919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.337919 (E_RNA) where: Base-Base interactions energy: -272.534 where: short stacking energy: -115.938 Base-Backbone interact. energy: -0.494 local terms energy: -134.310138 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -24.401 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: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -369.647985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.647985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.647985 (E_RNA) where: Base-Base interactions energy: -247.809 where: short stacking energy: -102.915 Base-Backbone interact. energy: -0.111 local terms energy: -121.727510 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -18.476 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: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -322.946849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.946849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.946849 (E_RNA) where: Base-Base interactions energy: -217.380 where: short stacking energy: -100.627 Base-Backbone interact. energy: -0.545 local terms energy: -105.022102 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -16.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -161.384280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.384280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.384280 (E_RNA) where: Base-Base interactions energy: -58.130 where: short stacking energy: -47.499 Base-Backbone interact. energy: -1.088 local terms energy: -102.166128 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -2.961 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: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -160.740667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.740667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.740667 (E_RNA) where: Base-Base interactions energy: -54.044 where: short stacking energy: -52.551 Base-Backbone interact. energy: -1.677 local terms energy: -105.019896 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -5.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -528.478005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.478005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.478005 (E_RNA) where: Base-Base interactions energy: -371.219 where: short stacking energy: -151.597 Base-Backbone interact. energy: -1.071 local terms energy: -156.187471 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -37.672 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: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -485.679167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.679167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.679167 (E_RNA) where: Base-Base interactions energy: -327.461 where: short stacking energy: -148.643 Base-Backbone interact. energy: -0.630 local terms energy: -157.587889 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -451.181730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.181730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.181730 (E_RNA) where: Base-Base interactions energy: -302.444 where: short stacking energy: -149.711 Base-Backbone interact. energy: -0.322 local terms energy: -148.415311 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -448.460955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.460955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.460955 (E_RNA) where: Base-Base interactions energy: -313.154 where: short stacking energy: -139.284 Base-Backbone interact. energy: -0.872 local terms energy: -134.435542 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -444.492753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.492753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.492753 (E_RNA) where: Base-Base interactions energy: -296.922 where: short stacking energy: -145.203 Base-Backbone interact. energy: -0.750 local terms energy: -146.820941 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -39.200 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: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -409.544365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.544365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.544365 (E_RNA) where: Base-Base interactions energy: -280.633 where: short stacking energy: -114.563 Base-Backbone interact. energy: 1.334 local terms energy: -130.244910 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -31.126 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: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -373.951425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.951425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.951425 (E_RNA) where: Base-Base interactions energy: -247.084 where: short stacking energy: -111.148 Base-Backbone interact. energy: -0.729 local terms energy: -126.138173 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -28.989 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: 244 Temperature: 1.250000 Total energy: -339.392528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.392528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.392528 (E_RNA) where: Base-Base interactions energy: -222.558 where: short stacking energy: -95.719 Base-Backbone interact. energy: -0.709 local terms energy: -116.125049 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -22.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -158.152373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.152373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.152373 (E_RNA) where: Base-Base interactions energy: -66.010 where: short stacking energy: -42.463 Base-Backbone interact. energy: -0.224 local terms energy: -91.918609 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: 0.134 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: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -162.694467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.694467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.694467 (E_RNA) where: Base-Base interactions energy: -92.943 where: short stacking energy: -60.280 Base-Backbone interact. energy: -0.798 local terms energy: -68.953357 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -11.593 flat angles P-C4'-P energy: -5.329 tors. eta vs tors. theta energy: -4.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -517.601112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.601112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.601112 (E_RNA) where: Base-Base interactions energy: -363.250 where: short stacking energy: -156.099 Base-Backbone interact. energy: -0.708 local terms energy: -153.642827 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -41.542 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: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -481.354797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.354797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.354797 (E_RNA) where: Base-Base interactions energy: -327.293 where: short stacking energy: -152.191 Base-Backbone interact. energy: -0.012 local terms energy: -154.050415 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -42.658 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: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -461.025826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.025826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.025826 (E_RNA) where: Base-Base interactions energy: -301.927 where: short stacking energy: -151.062 Base-Backbone interact. energy: -0.910 local terms energy: -158.189728 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -43.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -461.558420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.558420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.558420 (E_RNA) where: Base-Base interactions energy: -316.482 where: short stacking energy: -153.521 Base-Backbone interact. energy: -0.358 local terms energy: -144.718781 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -37.260 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: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -449.517320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.517320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.517320 (E_RNA) where: Base-Base interactions energy: -306.158 where: short stacking energy: -136.260 Base-Backbone interact. energy: -0.204 local terms energy: -143.155306 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -37.808 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: 245 Temperature: 1.150000 Total energy: -421.246245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.246245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.246245 (E_RNA) where: Base-Base interactions energy: -282.171 where: short stacking energy: -119.244 Base-Backbone interact. energy: 0.521 local terms energy: -139.596691 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -366.341788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.341788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.341788 (E_RNA) where: Base-Base interactions energy: -251.052 where: short stacking energy: -98.673 Base-Backbone interact. energy: 0.170 local terms energy: -115.459672 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -31.218 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: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -333.626466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.626466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.626466 (E_RNA) where: Base-Base interactions energy: -226.787 where: short stacking energy: -90.290 Base-Backbone interact. energy: -1.135 local terms energy: -105.704504 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -13.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -154.720569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.720569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.720569 (E_RNA) where: Base-Base interactions energy: -66.402 where: short stacking energy: -30.553 Base-Backbone interact. energy: -1.554 local terms energy: -86.764452 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: 3.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -209.561255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.561255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.561255 (E_RNA) where: Base-Base interactions energy: -109.078 where: short stacking energy: -70.720 Base-Backbone interact. energy: 1.799 local terms energy: -102.283064 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -3.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -516.024732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.024732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.024732 (E_RNA) where: Base-Base interactions energy: -364.328 where: short stacking energy: -156.499 Base-Backbone interact. energy: -0.558 local terms energy: -151.139597 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -42.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -490.923150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.923150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.923150 (E_RNA) where: Base-Base interactions energy: -335.748 where: short stacking energy: -148.347 Base-Backbone interact. energy: -0.253 local terms energy: -154.921671 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -43.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -468.702921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.702921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.702921 (E_RNA) where: Base-Base interactions energy: -308.705 where: short stacking energy: -161.237 Base-Backbone interact. energy: 1.723 local terms energy: -161.720859 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -436.465923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.465923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.465923 (E_RNA) where: Base-Base interactions energy: -296.938 where: short stacking energy: -145.172 Base-Backbone interact. energy: 0.349 local terms energy: -139.877134 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -459.160641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.160641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.160641 (E_RNA) where: Base-Base interactions energy: -312.143 where: short stacking energy: -142.350 Base-Backbone interact. energy: 0.242 local terms energy: -147.259520 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -39.598 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: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -408.030657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.030657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.030657 (E_RNA) where: Base-Base interactions energy: -290.634 where: short stacking energy: -124.549 Base-Backbone interact. energy: 2.760 local terms energy: -120.156169 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -25.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -366.746595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.746595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.746595 (E_RNA) where: Base-Base interactions energy: -248.033 where: short stacking energy: -102.134 Base-Backbone interact. energy: -0.342 local terms energy: -118.370692 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -17.047 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: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -356.825023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.825023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.825023 (E_RNA) where: Base-Base interactions energy: -237.452 where: short stacking energy: -96.626 Base-Backbone interact. energy: -0.329 local terms energy: -119.044272 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -24.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -205.589307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.589307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.589307 (E_RNA) where: Base-Base interactions energy: -111.522 where: short stacking energy: -57.143 Base-Backbone interact. energy: -0.309 local terms energy: -93.757719 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -9.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -165.727494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.727494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.727494 (E_RNA) where: Base-Base interactions energy: -80.500 where: short stacking energy: -48.035 Base-Backbone interact. energy: 1.473 local terms energy: -86.700159 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: 0.757 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: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -520.927589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.927589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.927589 (E_RNA) where: Base-Base interactions energy: -362.193 where: short stacking energy: -153.562 Base-Backbone interact. energy: -1.451 local terms energy: -157.283584 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -486.180283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.180283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.180283 (E_RNA) where: Base-Base interactions energy: -324.760 where: short stacking energy: -155.031 Base-Backbone interact. energy: 0.179 local terms energy: -161.598681 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -43.958 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: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -466.741323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.741323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.741323 (E_RNA) where: Base-Base interactions energy: -303.532 where: short stacking energy: -154.555 Base-Backbone interact. energy: -0.020 local terms energy: -163.189770 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -470.069208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.069208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.069208 (E_RNA) where: Base-Base interactions energy: -317.130 where: short stacking energy: -143.210 Base-Backbone interact. energy: -0.457 local terms energy: -152.481959 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -40.378 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: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -434.202408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.202408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.202408 (E_RNA) where: Base-Base interactions energy: -288.101 where: short stacking energy: -127.448 Base-Backbone interact. energy: -0.010 local terms energy: -146.091648 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -426.680080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.680080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.680080 (E_RNA) where: Base-Base interactions energy: -293.961 where: short stacking energy: -131.128 Base-Backbone interact. energy: -0.424 local terms energy: -132.294767 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -28.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -362.711469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.711469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.711469 (E_RNA) where: Base-Base interactions energy: -240.613 where: short stacking energy: -105.040 Base-Backbone interact. energy: -0.182 local terms energy: -121.916412 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -26.303 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: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -359.958923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.958923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.958923 (E_RNA) where: Base-Base interactions energy: -236.017 where: short stacking energy: -85.438 Base-Backbone interact. energy: -1.447 local terms energy: -122.495085 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -22.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -220.902949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.902949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.902949 (E_RNA) where: Base-Base interactions energy: -113.993 where: short stacking energy: -72.141 Base-Backbone interact. energy: -0.142 local terms energy: -106.768215 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -10.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -156.370547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.370547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.370547 (E_RNA) where: Base-Base interactions energy: -62.824 where: short stacking energy: -61.695 Base-Backbone interact. energy: -0.166 local terms energy: -93.381434 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -6.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -530.883858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.883858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.883858 (E_RNA) where: Base-Base interactions energy: -377.312 where: short stacking energy: -152.143 Base-Backbone interact. energy: -1.370 local terms energy: -152.201358 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -497.187716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.187716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.187716 (E_RNA) where: Base-Base interactions energy: -345.589 where: short stacking energy: -162.316 Base-Backbone interact. energy: -0.084 local terms energy: -151.514279 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -471.124964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.124964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.124964 (E_RNA) where: Base-Base interactions energy: -329.292 where: short stacking energy: -143.163 Base-Backbone interact. energy: -0.876 local terms energy: -140.956647 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -454.415678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.415678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.415678 (E_RNA) where: Base-Base interactions energy: -297.649 where: short stacking energy: -156.417 Base-Backbone interact. energy: -0.019 local terms energy: -156.748418 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -46.699 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: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -430.348475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.348475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.348475 (E_RNA) where: Base-Base interactions energy: -302.383 where: short stacking energy: -128.069 Base-Backbone interact. energy: 1.889 local terms energy: -129.854725 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -24.548 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: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -388.416575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.416575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.416575 (E_RNA) where: Base-Base interactions energy: -265.966 where: short stacking energy: -129.503 Base-Backbone interact. energy: -0.487 local terms energy: -121.963600 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -28.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -371.180958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.180958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.180958 (E_RNA) where: Base-Base interactions energy: -246.277 where: short stacking energy: -107.201 Base-Backbone interact. energy: 1.741 local terms energy: -126.645035 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -340.729263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.729263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.729263 (E_RNA) where: Base-Base interactions energy: -222.948 where: short stacking energy: -98.661 Base-Backbone interact. energy: -0.620 local terms energy: -117.160839 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -17.047 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: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -207.639602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.639602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.639602 (E_RNA) where: Base-Base interactions energy: -90.979 where: short stacking energy: -48.153 Base-Backbone interact. energy: -0.306 local terms energy: -116.354972 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -6.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -160.553127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.553127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.553127 (E_RNA) where: Base-Base interactions energy: -89.387 where: short stacking energy: -56.061 Base-Backbone interact. energy: 0.268 local terms energy: -71.433697 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -13.381 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -4.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -526.736588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.736588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.736588 (E_RNA) where: Base-Base interactions energy: -370.543 where: short stacking energy: -154.339 Base-Backbone interact. energy: -1.404 local terms energy: -154.789595 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -486.428189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.428189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.428189 (E_RNA) where: Base-Base interactions energy: -328.159 where: short stacking energy: -154.852 Base-Backbone interact. energy: -0.275 local terms energy: -157.993855 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -20.228 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: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -471.041566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.041566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.041566 (E_RNA) where: Base-Base interactions energy: -324.680 where: short stacking energy: -141.730 Base-Backbone interact. energy: 0.040 local terms energy: -146.401591 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -18.389 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: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -437.451938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.451938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.451938 (E_RNA) where: Base-Base interactions energy: -304.987 where: short stacking energy: -135.748 Base-Backbone interact. energy: -0.201 local terms energy: -132.263763 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -29.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -440.263217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.263217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.263217 (E_RNA) where: Base-Base interactions energy: -288.701 where: short stacking energy: -150.133 Base-Backbone interact. energy: -0.022 local terms energy: -151.540538 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -43.603 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: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -395.161730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.161730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.161730 (E_RNA) where: Base-Base interactions energy: -269.920 where: short stacking energy: -131.907 Base-Backbone interact. energy: -0.005 local terms energy: -125.236746 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -351.045810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.045810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.045810 (E_RNA) where: Base-Base interactions energy: -233.157 where: short stacking energy: -103.586 Base-Backbone interact. energy: -0.108 local terms energy: -117.780895 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -26.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -345.393754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.393754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.393754 (E_RNA) where: Base-Base interactions energy: -240.788 where: short stacking energy: -102.991 Base-Backbone interact. energy: -0.592 local terms energy: -104.013972 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -23.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -203.409819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.409819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.409819 (E_RNA) where: Base-Base interactions energy: -121.630 where: short stacking energy: -73.036 Base-Backbone interact. energy: -0.415 local terms energy: -81.364666 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -152.164759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.164759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.164759 (E_RNA) where: Base-Base interactions energy: -74.615 where: short stacking energy: -51.672 Base-Backbone interact. energy: 1.498 local terms energy: -79.047619 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -6.296 tors. eta vs tors. theta energy: -1.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -536.073363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.073363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.073363 (E_RNA) where: Base-Base interactions energy: -376.494 where: short stacking energy: -155.312 Base-Backbone interact. energy: -0.419 local terms energy: -159.160043 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -43.264 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: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -496.089603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.089603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.089603 (E_RNA) where: Base-Base interactions energy: -327.669 where: short stacking energy: -151.936 Base-Backbone interact. energy: -0.006 local terms energy: -168.415148 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -449.406707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.406707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.406707 (E_RNA) where: Base-Base interactions energy: -301.035 where: short stacking energy: -134.156 Base-Backbone interact. energy: 0.143 local terms energy: -148.514993 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -32.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -471.154898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.154898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.154898 (E_RNA) where: Base-Base interactions energy: -315.090 where: short stacking energy: -144.803 Base-Backbone interact. energy: -0.871 local terms energy: -155.193941 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -415.444850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.444850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.444850 (E_RNA) where: Base-Base interactions energy: -273.672 where: short stacking energy: -131.107 Base-Backbone interact. energy: -0.041 local terms energy: -141.731421 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -37.092 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: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -444.142385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.142385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.142385 (E_RNA) where: Base-Base interactions energy: -293.891 where: short stacking energy: -148.222 Base-Backbone interact. energy: -0.120 local terms energy: -150.130940 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -45.033 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: 250 Temperature: 1.200000 Total energy: -346.882683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.882683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.882683 (E_RNA) where: Base-Base interactions energy: -216.650 where: short stacking energy: -98.721 Base-Backbone interact. energy: -1.246 local terms energy: -128.986509 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -27.490 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: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -334.945085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.945085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.945085 (E_RNA) where: Base-Base interactions energy: -203.991 where: short stacking energy: -107.030 Base-Backbone interact. energy: 2.438 local terms energy: -133.392110 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -25.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -243.047515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.047515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.047515 (E_RNA) where: Base-Base interactions energy: -153.698 where: short stacking energy: -69.503 Base-Backbone interact. energy: 2.189 local terms energy: -91.538589 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -11.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -139.256589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.256589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.256589 (E_RNA) where: Base-Base interactions energy: -44.123 where: short stacking energy: -44.823 Base-Backbone interact. energy: -0.262 local terms energy: -94.871786 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -8.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -524.795613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.795613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.795613 (E_RNA) where: Base-Base interactions energy: -367.409 where: short stacking energy: -161.341 Base-Backbone interact. energy: -0.682 local terms energy: -156.704475 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -482.113821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.113821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.113821 (E_RNA) where: Base-Base interactions energy: -331.386 where: short stacking energy: -154.359 Base-Backbone interact. energy: -0.173 local terms energy: -150.555336 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -447.340181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.340181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.340181 (E_RNA) where: Base-Base interactions energy: -303.479 where: short stacking energy: -138.504 Base-Backbone interact. energy: -0.284 local terms energy: -143.577836 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -34.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -461.333562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.333562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.333562 (E_RNA) where: Base-Base interactions energy: -299.953 where: short stacking energy: -141.288 Base-Backbone interact. energy: -2.478 local terms energy: -158.902186 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -418.409334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.409334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.409334 (E_RNA) where: Base-Base interactions energy: -278.233 where: short stacking energy: -131.090 Base-Backbone interact. energy: -0.623 local terms energy: -139.553242 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -18.826 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: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -411.400509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.400509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.400509 (E_RNA) where: Base-Base interactions energy: -274.764 where: short stacking energy: -136.850 Base-Backbone interact. energy: -0.427 local terms energy: -136.209331 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -35.129 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: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -378.604406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.604406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.604406 (E_RNA) where: Base-Base interactions energy: -254.247 where: short stacking energy: -110.058 Base-Backbone interact. energy: -0.102 local terms energy: -124.255207 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -25.371 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: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -283.747846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.747846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.747846 (E_RNA) where: Base-Base interactions energy: -176.952 where: short stacking energy: -86.312 Base-Backbone interact. energy: 0.564 local terms energy: -107.359599 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -6.939 tors. eta vs tors. theta energy: -12.598 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: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -341.633456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.633456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.633456 (E_RNA) where: Base-Base interactions energy: -243.631 where: short stacking energy: -104.447 Base-Backbone interact. energy: -0.946 local terms energy: -97.056661 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -23.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -143.117405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.117405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.117405 (E_RNA) where: Base-Base interactions energy: -57.881 where: short stacking energy: -42.646 Base-Backbone interact. energy: 0.042 local terms energy: -85.278121 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -1.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -495.869006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.869006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.869006 (E_RNA) where: Base-Base interactions energy: -339.764 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.199 local terms energy: -155.905969 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -525.038244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.038244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.038244 (E_RNA) where: Base-Base interactions energy: -374.444 where: short stacking energy: -154.788 Base-Backbone interact. energy: -1.115 local terms energy: -149.478929 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -44.567 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: 252 Temperature: 1.000000 Total energy: -465.851639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.851639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.851639 (E_RNA) where: Base-Base interactions energy: -321.084 where: short stacking energy: -142.203 Base-Backbone interact. energy: -0.816 local terms energy: -143.952125 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -31.082 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: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -444.152042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.152042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.152042 (E_RNA) where: Base-Base interactions energy: -293.947 where: short stacking energy: -143.332 Base-Backbone interact. energy: 0.113 local terms energy: -150.318133 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -413.300442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.300442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.300442 (E_RNA) where: Base-Base interactions energy: -280.115 where: short stacking energy: -138.634 Base-Backbone interact. energy: 1.173 local terms energy: -134.358852 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -34.990 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: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -408.824049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.824049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.824049 (E_RNA) where: Base-Base interactions energy: -260.226 where: short stacking energy: -145.825 Base-Backbone interact. energy: -0.079 local terms energy: -148.519662 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -42.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -384.506955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.506955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.506955 (E_RNA) where: Base-Base interactions energy: -268.212 where: short stacking energy: -107.214 Base-Backbone interact. energy: -0.067 local terms energy: -116.228740 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -23.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -283.728750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.728750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.728750 (E_RNA) where: Base-Base interactions energy: -181.102 where: short stacking energy: -78.057 Base-Backbone interact. energy: 0.489 local terms energy: -103.115691 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -10.748 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: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -357.824574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.824574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.824574 (E_RNA) where: Base-Base interactions energy: -237.961 where: short stacking energy: -87.722 Base-Backbone interact. energy: -0.336 local terms energy: -119.526977 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -11.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -165.790965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.790965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.790965 (E_RNA) where: Base-Base interactions energy: -59.984 where: short stacking energy: -54.669 Base-Backbone interact. energy: -0.337 local terms energy: -105.470333 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -3.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -494.892669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.892669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.892669 (E_RNA) where: Base-Base interactions energy: -337.359 where: short stacking energy: -154.965 Base-Backbone interact. energy: -0.076 local terms energy: -157.457842 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -44.710 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: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -489.312386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.312386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.312386 (E_RNA) where: Base-Base interactions energy: -338.797 where: short stacking energy: -153.254 Base-Backbone interact. energy: -0.179 local terms energy: -150.337056 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -500.463033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.463033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.463033 (E_RNA) where: Base-Base interactions energy: -364.110 where: short stacking energy: -155.787 Base-Backbone interact. energy: -0.520 local terms energy: -135.833604 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -433.386416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.386416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.386416 (E_RNA) where: Base-Base interactions energy: -288.033 where: short stacking energy: -138.794 Base-Backbone interact. energy: 0.122 local terms energy: -145.475214 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -38.042 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: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -430.760923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.760923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.760923 (E_RNA) where: Base-Base interactions energy: -287.805 where: short stacking energy: -127.937 Base-Backbone interact. energy: -0.311 local terms energy: -142.644931 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -32.540 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: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -404.039515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.039515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.039515 (E_RNA) where: Base-Base interactions energy: -269.213 where: short stacking energy: -114.141 Base-Backbone interact. energy: -0.686 local terms energy: -134.140998 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -28.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -396.964868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.964868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.964868 (E_RNA) where: Base-Base interactions energy: -269.585 where: short stacking energy: -136.534 Base-Backbone interact. energy: -0.098 local terms energy: -127.282498 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -34.711 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: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -335.222310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.222310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.222310 (E_RNA) where: Base-Base interactions energy: -213.738 where: short stacking energy: -98.027 Base-Backbone interact. energy: -1.313 local terms energy: -120.171425 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -15.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -272.847065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.847065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.847065 (E_RNA) where: Base-Base interactions energy: -158.604 where: short stacking energy: -72.621 Base-Backbone interact. energy: -1.038 local terms energy: -113.204447 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -10.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -129.830361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.830361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.830361 (E_RNA) where: Base-Base interactions energy: -41.642 where: short stacking energy: -37.185 Base-Backbone interact. energy: -0.392 local terms energy: -87.796539 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: 6.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -492.853319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.853319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.853319 (E_RNA) where: Base-Base interactions energy: -331.893 where: short stacking energy: -140.102 Base-Backbone interact. energy: -0.288 local terms energy: -160.672122 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -482.231142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.231142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.231142 (E_RNA) where: Base-Base interactions energy: -332.796 where: short stacking energy: -155.284 Base-Backbone interact. energy: -0.169 local terms energy: -149.265765 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -507.409251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.409251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.409251 (E_RNA) where: Base-Base interactions energy: -363.658 where: short stacking energy: -144.315 Base-Backbone interact. energy: -0.863 local terms energy: -142.888527 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -40.857 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: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -446.372475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.372475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.372475 (E_RNA) where: Base-Base interactions energy: -292.031 where: short stacking energy: -139.942 Base-Backbone interact. energy: 0.099 local terms energy: -154.440373 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -419.812415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.812415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.812415 (E_RNA) where: Base-Base interactions energy: -287.364 where: short stacking energy: -121.293 Base-Backbone interact. energy: -0.211 local terms energy: -132.237466 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -18.639 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: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -393.215395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.215395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.215395 (E_RNA) where: Base-Base interactions energy: -262.852 where: short stacking energy: -126.804 Base-Backbone interact. energy: -0.821 local terms energy: -129.541724 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -30.288 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: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -411.775734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.775734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.775734 (E_RNA) where: Base-Base interactions energy: -273.189 where: short stacking energy: -131.875 Base-Backbone interact. energy: -0.234 local terms energy: -138.352799 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -17.298 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: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -317.998041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.998041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.998041 (E_RNA) where: Base-Base interactions energy: -206.108 where: short stacking energy: -86.457 Base-Backbone interact. energy: -0.342 local terms energy: -111.547483 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -13.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -247.193104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.193104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.193104 (E_RNA) where: Base-Base interactions energy: -137.755 where: short stacking energy: -75.261 Base-Backbone interact. energy: -1.198 local terms energy: -108.240600 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -13.133 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: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -147.580935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.580935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.580935 (E_RNA) where: Base-Base interactions energy: -58.161 where: short stacking energy: -42.233 Base-Backbone interact. energy: 0.505 local terms energy: -89.924577 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: 3.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -507.005921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.005921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.005921 (E_RNA) where: Base-Base interactions energy: -340.494 where: short stacking energy: -157.389 Base-Backbone interact. energy: 0.357 local terms energy: -166.869488 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -506.331063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.331063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.331063 (E_RNA) where: Base-Base interactions energy: -361.111 where: short stacking energy: -153.193 Base-Backbone interact. energy: -1.138 local terms energy: -144.081916 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -477.941916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.941916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.941916 (E_RNA) where: Base-Base interactions energy: -322.685 where: short stacking energy: -148.863 Base-Backbone interact. energy: -0.154 local terms energy: -155.102487 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -446.349985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.349985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.349985 (E_RNA) where: Base-Base interactions energy: -293.268 where: short stacking energy: -145.213 Base-Backbone interact. energy: -0.570 local terms energy: -152.512024 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -420.881050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.881050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.881050 (E_RNA) where: Base-Base interactions energy: -284.831 where: short stacking energy: -116.437 Base-Backbone interact. energy: -0.220 local terms energy: -135.829647 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -19.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -403.924750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.924750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.924750 (E_RNA) where: Base-Base interactions energy: -276.419 where: short stacking energy: -134.337 Base-Backbone interact. energy: -0.146 local terms energy: -127.359789 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -373.553661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.553661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.553661 (E_RNA) where: Base-Base interactions energy: -260.935 where: short stacking energy: -111.129 Base-Backbone interact. energy: -0.184 local terms energy: -112.434838 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -18.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -328.256278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.256278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.256278 (E_RNA) where: Base-Base interactions energy: -214.279 where: short stacking energy: -91.876 Base-Backbone interact. energy: -2.165 local terms energy: -111.812220 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -16.931 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: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -226.734471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.734471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.734471 (E_RNA) where: Base-Base interactions energy: -128.198 where: short stacking energy: -41.068 Base-Backbone interact. energy: -0.601 local terms energy: -97.935820 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: 1.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -161.394311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.394311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.394311 (E_RNA) where: Base-Base interactions energy: -81.629 where: short stacking energy: -59.431 Base-Backbone interact. energy: -0.125 local terms energy: -79.640062 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -7.129 tors. eta vs tors. theta energy: -4.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -528.369570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.369570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.369570 (E_RNA) where: Base-Base interactions energy: -383.980 where: short stacking energy: -149.718 Base-Backbone interact. energy: -0.474 local terms energy: -143.915795 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -490.548760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.548760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.548760 (E_RNA) where: Base-Base interactions energy: -340.913 where: short stacking energy: -156.804 Base-Backbone interact. energy: -0.687 local terms energy: -148.949701 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -456.318708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.318708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.318708 (E_RNA) where: Base-Base interactions energy: -315.598 where: short stacking energy: -143.902 Base-Backbone interact. energy: -0.763 local terms energy: -139.957809 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -35.744 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -478.163657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.163657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.163657 (E_RNA) where: Base-Base interactions energy: -325.812 where: short stacking energy: -144.600 Base-Backbone interact. energy: -0.396 local terms energy: -151.956158 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -413.277142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.277142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.277142 (E_RNA) where: Base-Base interactions energy: -290.075 where: short stacking energy: -123.321 Base-Backbone interact. energy: -0.656 local terms energy: -122.546053 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -17.942 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: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -415.451023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.451023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.451023 (E_RNA) where: Base-Base interactions energy: -270.000 where: short stacking energy: -132.032 Base-Backbone interact. energy: -0.209 local terms energy: -145.241254 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -343.772648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.772648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.772648 (E_RNA) where: Base-Base interactions energy: -229.478 where: short stacking energy: -101.461 Base-Backbone interact. energy: -0.101 local terms energy: -114.193632 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -18.844 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: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -361.614159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.614159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.614159 (E_RNA) where: Base-Base interactions energy: -239.755 where: short stacking energy: -107.356 Base-Backbone interact. energy: -0.202 local terms energy: -121.656554 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -19.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -215.893250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.893250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.893250 (E_RNA) where: Base-Base interactions energy: -112.562 where: short stacking energy: -63.829 Base-Backbone interact. energy: -0.392 local terms energy: -102.939453 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -12.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -146.052810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.052810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.052810 (E_RNA) where: Base-Base interactions energy: -50.185 where: short stacking energy: -45.902 Base-Backbone interact. energy: -0.156 local terms energy: -95.712323 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: 3.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -533.267133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.267133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.267133 (E_RNA) where: Base-Base interactions energy: -370.782 where: short stacking energy: -151.575 Base-Backbone interact. energy: -0.309 local terms energy: -162.175807 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -486.832782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.832782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.832782 (E_RNA) where: Base-Base interactions energy: -333.477 where: short stacking energy: -159.624 Base-Backbone interact. energy: -1.289 local terms energy: -152.066426 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -454.649318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.649318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.649318 (E_RNA) where: Base-Base interactions energy: -304.188 where: short stacking energy: -157.094 Base-Backbone interact. energy: -1.600 local terms energy: -148.860885 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -41.478 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: 257 Temperature: 1.050000 Total energy: -466.064019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.064019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.064019 (E_RNA) where: Base-Base interactions energy: -314.020 where: short stacking energy: -149.698 Base-Backbone interact. energy: -0.284 local terms energy: -151.760044 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -16.648 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: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -408.515259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.515259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.515259 (E_RNA) where: Base-Base interactions energy: -287.555 where: short stacking energy: -119.658 Base-Backbone interact. energy: -0.095 local terms energy: -120.865686 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -21.119 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: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -406.783245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.783245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.783245 (E_RNA) where: Base-Base interactions energy: -266.316 where: short stacking energy: -129.962 Base-Backbone interact. energy: -0.053 local terms energy: -140.414427 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -42.522 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: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -352.649881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.649881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.649881 (E_RNA) where: Base-Base interactions energy: -218.553 where: short stacking energy: -97.793 Base-Backbone interact. energy: -0.992 local terms energy: -133.105151 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -23.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -351.572279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.572279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.572279 (E_RNA) where: Base-Base interactions energy: -237.647 where: short stacking energy: -104.948 Base-Backbone interact. energy: -0.136 local terms energy: -113.789942 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -23.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -250.709636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.709636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.709636 (E_RNA) where: Base-Base interactions energy: -152.310 where: short stacking energy: -58.273 Base-Backbone interact. energy: -0.329 local terms energy: -98.070872 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -4.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -155.316912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.316912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.316912 (E_RNA) where: Base-Base interactions energy: -64.325 where: short stacking energy: -50.084 Base-Backbone interact. energy: 0.004 local terms energy: -90.995786 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -0.574 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: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -526.776760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.776760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.776760 (E_RNA) where: Base-Base interactions energy: -370.101 where: short stacking energy: -151.675 Base-Backbone interact. energy: -0.468 local terms energy: -156.206762 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -19.072 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: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -476.679155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.679155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.679155 (E_RNA) where: Base-Base interactions energy: -328.198 where: short stacking energy: -153.086 Base-Backbone interact. energy: -0.313 local terms energy: -148.168674 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -459.646852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.646852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.646852 (E_RNA) where: Base-Base interactions energy: -304.529 where: short stacking energy: -141.599 Base-Backbone interact. energy: -0.463 local terms energy: -154.654903 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -492.591606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.591606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.591606 (E_RNA) where: Base-Base interactions energy: -341.082 where: short stacking energy: -158.813 Base-Backbone interact. energy: -0.013 local terms energy: -151.496663 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -44.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -407.568805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.568805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.568805 (E_RNA) where: Base-Base interactions energy: -268.051 where: short stacking energy: -131.506 Base-Backbone interact. energy: -0.062 local terms energy: -139.455825 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -36.356 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: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -406.164904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.164904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.164904 (E_RNA) where: Base-Base interactions energy: -280.385 where: short stacking energy: -114.384 Base-Backbone interact. energy: -0.214 local terms energy: -125.566296 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -25.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -387.258025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.258025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.258025 (E_RNA) where: Base-Base interactions energy: -261.716 where: short stacking energy: -130.910 Base-Backbone interact. energy: -0.048 local terms energy: -125.493676 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -27.717 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: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -335.911057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.911057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.911057 (E_RNA) where: Base-Base interactions energy: -206.954 where: short stacking energy: -108.388 Base-Backbone interact. energy: -0.995 local terms energy: -127.962135 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -279.216475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.216475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.216475 (E_RNA) where: Base-Base interactions energy: -172.412 where: short stacking energy: -67.642 Base-Backbone interact. energy: 0.602 local terms energy: -107.407393 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -16.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -160.739695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.739695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.739695 (E_RNA) where: Base-Base interactions energy: -54.462 where: short stacking energy: -50.609 Base-Backbone interact. energy: -0.366 local terms energy: -105.911420 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -5.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -520.352098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.352098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.352098 (E_RNA) where: Base-Base interactions energy: -373.044 where: short stacking energy: -152.018 Base-Backbone interact. energy: 1.981 local terms energy: -149.289586 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -17.958 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: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -475.865454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.865454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.865454 (E_RNA) where: Base-Base interactions energy: -320.802 where: short stacking energy: -145.135 Base-Backbone interact. energy: -0.050 local terms energy: -155.013654 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -39.475 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: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -469.856024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.856024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.856024 (E_RNA) where: Base-Base interactions energy: -315.979 where: short stacking energy: -162.847 Base-Backbone interact. energy: -0.108 local terms energy: -153.769152 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -36.249 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -44.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -486.049330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.049330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.049330 (E_RNA) where: Base-Base interactions energy: -327.172 where: short stacking energy: -146.230 Base-Backbone interact. energy: -0.209 local terms energy: -158.668283 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -23.594 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: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -419.098254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.098254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.098254 (E_RNA) where: Base-Base interactions energy: -277.798 where: short stacking energy: -134.324 Base-Backbone interact. energy: -0.070 local terms energy: -141.229633 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -34.990 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: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -378.412978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.412978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.412978 (E_RNA) where: Base-Base interactions energy: -255.778 where: short stacking energy: -105.975 Base-Backbone interact. energy: -0.119 local terms energy: -122.516113 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -24.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -411.650004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.650004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.650004 (E_RNA) where: Base-Base interactions energy: -282.986 where: short stacking energy: -115.436 Base-Backbone interact. energy: -0.342 local terms energy: -128.322458 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -22.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -321.284987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.284987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.284987 (E_RNA) where: Base-Base interactions energy: -195.781 where: short stacking energy: -86.421 Base-Backbone interact. energy: -2.611 local terms energy: -122.892494 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -19.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -310.091736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.091736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.091736 (E_RNA) where: Base-Base interactions energy: -203.692 where: short stacking energy: -88.270 Base-Backbone interact. energy: -0.164 local terms energy: -106.235329 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -13.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -152.227451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.227451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.227451 (E_RNA) where: Base-Base interactions energy: -61.540 where: short stacking energy: -47.197 Base-Backbone interact. energy: -0.369 local terms energy: -90.319195 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -1.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -524.964654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.964654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.964654 (E_RNA) where: Base-Base interactions energy: -358.685 where: short stacking energy: -168.135 Base-Backbone interact. energy: -0.245 local terms energy: -166.034333 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -514.343430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.343430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.343430 (E_RNA) where: Base-Base interactions energy: -370.162 where: short stacking energy: -146.809 Base-Backbone interact. energy: -0.965 local terms energy: -143.217239 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -488.499901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.499901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.499901 (E_RNA) where: Base-Base interactions energy: -336.081 where: short stacking energy: -148.098 Base-Backbone interact. energy: -0.223 local terms energy: -152.195209 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -41.257 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: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -442.050590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.050590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.050590 (E_RNA) where: Base-Base interactions energy: -283.695 where: short stacking energy: -143.269 Base-Backbone interact. energy: -0.339 local terms energy: -158.015931 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -44.297 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: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -394.810674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.810674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.810674 (E_RNA) where: Base-Base interactions energy: -266.216 where: short stacking energy: -119.472 Base-Backbone interact. energy: -0.148 local terms energy: -128.446158 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -18.453 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: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -400.962824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.962824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.962824 (E_RNA) where: Base-Base interactions energy: -266.754 where: short stacking energy: -123.429 Base-Backbone interact. energy: -0.325 local terms energy: -133.883797 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -26.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -379.838061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.838061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.838061 (E_RNA) where: Base-Base interactions energy: -264.673 where: short stacking energy: -111.163 Base-Backbone interact. energy: 1.759 local terms energy: -116.924568 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -20.248 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: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -317.458264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.458264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.458264 (E_RNA) where: Base-Base interactions energy: -208.120 where: short stacking energy: -100.698 Base-Backbone interact. energy: -0.934 local terms energy: -108.404328 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -18.579 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: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -249.762227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.762227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.762227 (E_RNA) where: Base-Base interactions energy: -171.062 where: short stacking energy: -69.033 Base-Backbone interact. energy: -0.399 local terms energy: -78.300885 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -2.272 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: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -173.872555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.872555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.872555 (E_RNA) where: Base-Base interactions energy: -82.536 where: short stacking energy: -36.847 Base-Backbone interact. energy: -0.771 local terms energy: -90.566331 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -2.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -505.598766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.598766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.598766 (E_RNA) where: Base-Base interactions energy: -338.219 where: short stacking energy: -152.673 Base-Backbone interact. energy: -0.177 local terms energy: -167.202514 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -507.584151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.584151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.584151 (E_RNA) where: Base-Base interactions energy: -363.056 where: short stacking energy: -147.544 Base-Backbone interact. energy: 2.301 local terms energy: -146.828511 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -43.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -477.887219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.887219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.887219 (E_RNA) where: Base-Base interactions energy: -319.584 where: short stacking energy: -134.610 Base-Backbone interact. energy: -1.034 local terms energy: -157.269083 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -445.440813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.440813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.440813 (E_RNA) where: Base-Base interactions energy: -289.720 where: short stacking energy: -144.059 Base-Backbone interact. energy: -0.071 local terms energy: -155.649765 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -44.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -399.880150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.880150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.880150 (E_RNA) where: Base-Base interactions energy: -271.313 where: short stacking energy: -121.086 Base-Backbone interact. energy: -0.783 local terms energy: -127.784115 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -27.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -396.185801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.185801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.185801 (E_RNA) where: Base-Base interactions energy: -263.752 where: short stacking energy: -118.769 Base-Backbone interact. energy: -0.960 local terms energy: -131.473635 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -385.241657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.241657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.241657 (E_RNA) where: Base-Base interactions energy: -262.024 where: short stacking energy: -122.521 Base-Backbone interact. energy: -0.179 local terms energy: -123.038354 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -28.505 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: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -292.928480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.928480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.928480 (E_RNA) where: Base-Base interactions energy: -192.008 where: short stacking energy: -86.378 Base-Backbone interact. energy: -0.709 local terms energy: -100.211791 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -18.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -305.913334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.913334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.913334 (E_RNA) where: Base-Base interactions energy: -208.031 where: short stacking energy: -89.746 Base-Backbone interact. energy: -0.433 local terms energy: -97.448995 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -17.523 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: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -151.068764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.068764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.068764 (E_RNA) where: Base-Base interactions energy: -76.418 where: short stacking energy: -43.834 Base-Backbone interact. energy: -0.366 local terms energy: -74.284597 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: 1.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -515.801841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.801841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.801841 (E_RNA) where: Base-Base interactions energy: -367.604 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.977 local terms energy: -147.221291 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -43.855 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: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -488.932795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.932795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.932795 (E_RNA) where: Base-Base interactions energy: -328.508 where: short stacking energy: -151.699 Base-Backbone interact. energy: -0.556 local terms energy: -159.868603 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -40.209 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: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -491.932776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.932776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.932776 (E_RNA) where: Base-Base interactions energy: -333.585 where: short stacking energy: -145.321 Base-Backbone interact. energy: 0.094 local terms energy: -158.441372 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -43.901 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: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -430.994951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.994951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.994951 (E_RNA) where: Base-Base interactions energy: -290.010 where: short stacking energy: -135.152 Base-Backbone interact. energy: -0.380 local terms energy: -140.605713 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -30.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -409.524701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.524701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.524701 (E_RNA) where: Base-Base interactions energy: -275.785 where: short stacking energy: -108.628 Base-Backbone interact. energy: -0.285 local terms energy: -133.455226 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -27.200 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: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -364.853770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.853770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.853770 (E_RNA) where: Base-Base interactions energy: -247.138 where: short stacking energy: -100.185 Base-Backbone interact. energy: -0.790 local terms energy: -116.925496 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -20.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -316.090003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.090003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.090003 (E_RNA) where: Base-Base interactions energy: -199.481 where: short stacking energy: -104.673 Base-Backbone interact. energy: -0.312 local terms energy: -116.297882 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -18.588 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: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -362.519344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.519344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.519344 (E_RNA) where: Base-Base interactions energy: -241.469 where: short stacking energy: -116.570 Base-Backbone interact. energy: -0.070 local terms energy: -120.979987 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -286.069098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.069098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.069098 (E_RNA) where: Base-Base interactions energy: -187.845 where: short stacking energy: -93.830 Base-Backbone interact. energy: -0.160 local terms energy: -98.064418 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: -16.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -150.728056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.728056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.728056 (E_RNA) where: Base-Base interactions energy: -56.769 where: short stacking energy: -50.522 Base-Backbone interact. energy: 1.762 local terms energy: -95.721183 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -4.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -521.574506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.574506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.574506 (E_RNA) where: Base-Base interactions energy: -365.844 where: short stacking energy: -152.406 Base-Backbone interact. energy: -1.331 local terms energy: -154.399723 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -41.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -487.860768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.860768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.860768 (E_RNA) where: Base-Base interactions energy: -327.186 where: short stacking energy: -149.615 Base-Backbone interact. energy: -0.558 local terms energy: -160.116682 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -481.013114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.013114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.013114 (E_RNA) where: Base-Base interactions energy: -327.102 where: short stacking energy: -143.024 Base-Backbone interact. energy: -0.089 local terms energy: -153.822098 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -39.537 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: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -427.658999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.658999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.658999 (E_RNA) where: Base-Base interactions energy: -275.583 where: short stacking energy: -134.676 Base-Backbone interact. energy: -0.809 local terms energy: -151.267340 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -39.765 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: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -435.229982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.229982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.229982 (E_RNA) where: Base-Base interactions energy: -298.076 where: short stacking energy: -144.225 Base-Backbone interact. energy: -0.268 local terms energy: -136.886000 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -38.133 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: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -368.603780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.603780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.603780 (E_RNA) where: Base-Base interactions energy: -256.261 where: short stacking energy: -115.940 Base-Backbone interact. energy: 1.526 local terms energy: -113.868636 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -25.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -322.978283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.978283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.978283 (E_RNA) where: Base-Base interactions energy: -211.712 where: short stacking energy: -94.948 Base-Backbone interact. energy: -0.266 local terms energy: -110.999630 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -24.144 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: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -319.503933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.503933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.503933 (E_RNA) where: Base-Base interactions energy: -191.756 where: short stacking energy: -97.956 Base-Backbone interact. energy: -0.365 local terms energy: -127.383193 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -25.728 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: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -338.035946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.035946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.035946 (E_RNA) where: Base-Base interactions energy: -222.310 where: short stacking energy: -96.535 Base-Backbone interact. energy: -0.191 local terms energy: -115.534804 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -20.144 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: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -146.338157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.338157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.338157 (E_RNA) where: Base-Base interactions energy: -49.009 where: short stacking energy: -37.321 Base-Backbone interact. energy: 0.783 local terms energy: -98.111453 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -1.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -530.356189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.356189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.356189 (E_RNA) where: Base-Base interactions energy: -376.315 where: short stacking energy: -145.800 Base-Backbone interact. energy: -1.691 local terms energy: -152.350230 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -40.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -472.752278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.752278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.752278 (E_RNA) where: Base-Base interactions energy: -320.758 where: short stacking energy: -141.651 Base-Backbone interact. energy: -0.641 local terms energy: -151.353520 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -23.150 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: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -462.499615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.499615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.499615 (E_RNA) where: Base-Base interactions energy: -323.335 where: short stacking energy: -141.493 Base-Backbone interact. energy: -0.651 local terms energy: -138.513260 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -417.733078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.733078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.733078 (E_RNA) where: Base-Base interactions energy: -283.877 where: short stacking energy: -139.637 Base-Backbone interact. energy: 0.109 local terms energy: -133.964834 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -36.847 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: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -409.212466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.212466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.212466 (E_RNA) where: Base-Base interactions energy: -268.059 where: short stacking energy: -122.402 Base-Backbone interact. energy: 0.664 local terms energy: -141.816978 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -30.715 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: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -381.473339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.473339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.473339 (E_RNA) where: Base-Base interactions energy: -255.994 where: short stacking energy: -127.295 Base-Backbone interact. energy: -0.477 local terms energy: -125.002740 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -30.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -322.694909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.694909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.694909 (E_RNA) where: Base-Base interactions energy: -212.361 where: short stacking energy: -91.307 Base-Backbone interact. energy: -0.165 local terms energy: -110.168838 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -19.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -325.117034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.117034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.117034 (E_RNA) where: Base-Base interactions energy: -202.412 where: short stacking energy: -94.365 Base-Backbone interact. energy: 0.184 local terms energy: -122.888748 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -21.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -330.607859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.607859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.607859 (E_RNA) where: Base-Base interactions energy: -213.431 where: short stacking energy: -104.894 Base-Backbone interact. energy: 0.491 local terms energy: -117.667330 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -21.821 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: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -148.289308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.289308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.289308 (E_RNA) where: Base-Base interactions energy: -59.489 where: short stacking energy: -48.920 Base-Backbone interact. energy: -0.868 local terms energy: -87.932893 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -3.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -521.591406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.591406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.591406 (E_RNA) where: Base-Base interactions energy: -368.960 where: short stacking energy: -154.625 Base-Backbone interact. energy: -0.847 local terms energy: -151.784806 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -480.938004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.938004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.938004 (E_RNA) where: Base-Base interactions energy: -320.150 where: short stacking energy: -145.118 Base-Backbone interact. energy: -0.165 local terms energy: -160.623028 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -36.478 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -457.992771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.992771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.992771 (E_RNA) where: Base-Base interactions energy: -306.519 where: short stacking energy: -138.867 Base-Backbone interact. energy: -0.835 local terms energy: -150.639376 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -39.403 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: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -441.837465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.837465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.837465 (E_RNA) where: Base-Base interactions energy: -299.540 where: short stacking energy: -156.309 Base-Backbone interact. energy: -0.035 local terms energy: -142.262278 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -22.029 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: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -422.568955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.568955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.568955 (E_RNA) where: Base-Base interactions energy: -284.934 where: short stacking energy: -131.976 Base-Backbone interact. energy: 1.582 local terms energy: -139.217103 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -30.440 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: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -355.882800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.882800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.882800 (E_RNA) where: Base-Base interactions energy: -244.161 where: short stacking energy: -99.768 Base-Backbone interact. energy: -0.330 local terms energy: -111.391596 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -19.038 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: 265 Temperature: 1.200000 Total energy: -336.381416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.381416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.381416 (E_RNA) where: Base-Base interactions energy: -221.044 where: short stacking energy: -101.658 Base-Backbone interact. energy: 0.702 local terms energy: -116.039274 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -19.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -303.801116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.801116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.801116 (E_RNA) where: Base-Base interactions energy: -189.048 where: short stacking energy: -95.233 Base-Backbone interact. energy: -0.303 local terms energy: -114.449984 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -23.615 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: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -303.947465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.947465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.947465 (E_RNA) where: Base-Base interactions energy: -211.697 where: short stacking energy: -91.342 Base-Backbone interact. energy: 1.332 local terms energy: -93.582071 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -18.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -190.385284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.385284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.385284 (E_RNA) where: Base-Base interactions energy: -98.769 where: short stacking energy: -71.787 Base-Backbone interact. energy: -0.675 local terms energy: -90.940827 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -1.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -532.091737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.091737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.091737 (E_RNA) where: Base-Base interactions energy: -371.925 where: short stacking energy: -152.614 Base-Backbone interact. energy: -1.139 local terms energy: -159.027902 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -486.201088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.201088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.201088 (E_RNA) where: Base-Base interactions energy: -327.584 where: short stacking energy: -142.854 Base-Backbone interact. energy: -0.570 local terms energy: -158.047285 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -453.174543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.174543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.174543 (E_RNA) where: Base-Base interactions energy: -298.115 where: short stacking energy: -153.550 Base-Backbone interact. energy: 2.779 local terms energy: -157.838413 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -461.233190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.233190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.233190 (E_RNA) where: Base-Base interactions energy: -318.703 where: short stacking energy: -142.028 Base-Backbone interact. energy: -0.136 local terms energy: -142.394257 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -415.219232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.219232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.219232 (E_RNA) where: Base-Base interactions energy: -276.518 where: short stacking energy: -123.122 Base-Backbone interact. energy: 0.565 local terms energy: -139.266215 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -36.836 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: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -374.709612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.709612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.709612 (E_RNA) where: Base-Base interactions energy: -262.754 where: short stacking energy: -105.527 Base-Backbone interact. energy: -0.678 local terms energy: -111.277854 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -21.734 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: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -324.444731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.444731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.444731 (E_RNA) where: Base-Base interactions energy: -200.052 where: short stacking energy: -114.442 Base-Backbone interact. energy: 0.110 local terms energy: -124.502471 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -28.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -356.038268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.038268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.038268 (E_RNA) where: Base-Base interactions energy: -233.476 where: short stacking energy: -114.639 Base-Backbone interact. energy: -0.232 local terms energy: -122.329945 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -22.135 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: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -217.970419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.970419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.970419 (E_RNA) where: Base-Base interactions energy: -121.161 where: short stacking energy: -68.440 Base-Backbone interact. energy: 0.249 local terms energy: -97.058096 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -3.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -291.086057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.086057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.086057 (E_RNA) where: Base-Base interactions energy: -182.737 where: short stacking energy: -82.530 Base-Backbone interact. energy: -1.737 local terms energy: -106.611900 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -13.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -535.786570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.786570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.786570 (E_RNA) where: Base-Base interactions energy: -379.538 where: short stacking energy: -150.820 Base-Backbone interact. energy: -0.256 local terms energy: -155.993199 where: bonds (distance) C4'-P energy: -33.213 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -467.537709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.537709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.537709 (E_RNA) where: Base-Base interactions energy: -311.297 where: short stacking energy: -153.089 Base-Backbone interact. energy: -0.292 local terms energy: -155.948242 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -484.276358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.276358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.276358 (E_RNA) where: Base-Base interactions energy: -328.640 where: short stacking energy: -148.948 Base-Backbone interact. energy: 0.110 local terms energy: -155.746451 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -43.764 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: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -436.499810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.499810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.499810 (E_RNA) where: Base-Base interactions energy: -304.272 where: short stacking energy: -138.436 Base-Backbone interact. energy: -0.725 local terms energy: -131.502698 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -37.770 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: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -438.163729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.163729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.163729 (E_RNA) where: Base-Base interactions energy: -303.005 where: short stacking energy: -142.120 Base-Backbone interact. energy: 0.965 local terms energy: -136.123904 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -32.405 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: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -398.713213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.713213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.713213 (E_RNA) where: Base-Base interactions energy: -285.176 where: short stacking energy: -124.840 Base-Backbone interact. energy: 2.374 local terms energy: -115.911287 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -24.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -302.041482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.041482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.041482 (E_RNA) where: Base-Base interactions energy: -186.144 where: short stacking energy: -90.699 Base-Backbone interact. energy: -0.378 local terms energy: -115.519519 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -14.368 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: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -331.136522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.136522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.136522 (E_RNA) where: Base-Base interactions energy: -223.694 where: short stacking energy: -113.154 Base-Backbone interact. energy: 0.455 local terms energy: -107.896633 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -27.251 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: 267 Temperature: 1.300000 Total energy: -204.065648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.065648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.065648 (E_RNA) where: Base-Base interactions energy: -116.800 where: short stacking energy: -61.757 Base-Backbone interact. energy: -0.439 local terms energy: -86.826215 where: bonds (distance) C4'-P energy: -12.171 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -12.013 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: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -219.905133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.905133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.905133 (E_RNA) where: Base-Base interactions energy: -117.833 where: short stacking energy: -59.502 Base-Backbone interact. energy: 2.795 local terms energy: -104.867480 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -6.876 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: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -518.183229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.183229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.183229 (E_RNA) where: Base-Base interactions energy: -361.947 where: short stacking energy: -159.346 Base-Backbone interact. energy: -0.616 local terms energy: -155.619575 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -35.643 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -42.850 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: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -458.841479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.841479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.841479 (E_RNA) where: Base-Base interactions energy: -302.490 where: short stacking energy: -154.023 Base-Backbone interact. energy: -0.291 local terms energy: -156.060440 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -44.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -483.223205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.223205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.223205 (E_RNA) where: Base-Base interactions energy: -326.314 where: short stacking energy: -148.202 Base-Backbone interact. energy: -0.699 local terms energy: -156.210311 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -442.185515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.185515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.185515 (E_RNA) where: Base-Base interactions energy: -293.290 where: short stacking energy: -136.313 Base-Backbone interact. energy: -0.370 local terms energy: -148.525429 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -437.763588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.763588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.763588 (E_RNA) where: Base-Base interactions energy: -302.388 where: short stacking energy: -136.451 Base-Backbone interact. energy: 0.164 local terms energy: -135.539389 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -16.307 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: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -404.831339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.831339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.831339 (E_RNA) where: Base-Base interactions energy: -280.858 where: short stacking energy: -121.390 Base-Backbone interact. energy: -0.197 local terms energy: -123.775646 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -32.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -339.171624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.171624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.171624 (E_RNA) where: Base-Base interactions energy: -214.359 where: short stacking energy: -109.749 Base-Backbone interact. energy: -0.307 local terms energy: -124.505891 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -26.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -284.473445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.473445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.473445 (E_RNA) where: Base-Base interactions energy: -166.969 where: short stacking energy: -89.111 Base-Backbone interact. energy: 0.453 local terms energy: -117.957516 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -25.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -241.125138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.125138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.125138 (E_RNA) where: Base-Base interactions energy: -134.684 where: short stacking energy: -68.632 Base-Backbone interact. energy: -0.445 local terms energy: -105.996529 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -9.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -209.649267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.649267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.649267 (E_RNA) where: Base-Base interactions energy: -112.930 where: short stacking energy: -66.544 Base-Backbone interact. energy: -0.643 local terms energy: -96.076315 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -11.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -509.569559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.569559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.569559 (E_RNA) where: Base-Base interactions energy: -356.214 where: short stacking energy: -148.253 Base-Backbone interact. energy: -0.422 local terms energy: -152.933469 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -45.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -480.462954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.462954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.462954 (E_RNA) where: Base-Base interactions energy: -319.394 where: short stacking energy: -156.488 Base-Backbone interact. energy: -0.062 local terms energy: -161.007120 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -466.100765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.100765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.100765 (E_RNA) where: Base-Base interactions energy: -301.583 where: short stacking energy: -154.395 Base-Backbone interact. energy: -0.015 local terms energy: -164.502017 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -431.386311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.386311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.386311 (E_RNA) where: Base-Base interactions energy: -289.632 where: short stacking energy: -125.430 Base-Backbone interact. energy: -0.248 local terms energy: -141.506443 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -28.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -443.294312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.294312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.294312 (E_RNA) where: Base-Base interactions energy: -297.131 where: short stacking energy: -137.404 Base-Backbone interact. energy: 1.075 local terms energy: -147.238556 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -20.938 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: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -334.618875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.618875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.618875 (E_RNA) where: Base-Base interactions energy: -216.797 where: short stacking energy: -112.454 Base-Backbone interact. energy: -0.522 local terms energy: -117.299479 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -24.334 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: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -365.846360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.846360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.846360 (E_RNA) where: Base-Base interactions energy: -257.771 where: short stacking energy: -106.823 Base-Backbone interact. energy: -0.564 local terms energy: -107.511555 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -18.974 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: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -288.070365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.070365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.070365 (E_RNA) where: Base-Base interactions energy: -177.612 where: short stacking energy: -100.260 Base-Backbone interact. energy: -0.507 local terms energy: -109.951736 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -15.753 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: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -262.111780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.111780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.111780 (E_RNA) where: Base-Base interactions energy: -168.009 where: short stacking energy: -83.993 Base-Backbone interact. energy: -0.711 local terms energy: -93.392356 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -9.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -191.648614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.648614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.648614 (E_RNA) where: Base-Base interactions energy: -101.906 where: short stacking energy: -51.005 Base-Backbone interact. energy: -0.421 local terms energy: -89.321882 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -4.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -519.850520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.850520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.850520 (E_RNA) where: Base-Base interactions energy: -371.684 where: short stacking energy: -142.943 Base-Backbone interact. energy: 0.607 local terms energy: -148.773994 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -20.440 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: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -473.382963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.382963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.382963 (E_RNA) where: Base-Base interactions energy: -316.604 where: short stacking energy: -145.654 Base-Backbone interact. energy: -0.067 local terms energy: -156.711884 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -448.231902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.231902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.231902 (E_RNA) where: Base-Base interactions energy: -295.424 where: short stacking energy: -148.324 Base-Backbone interact. energy: 0.641 local terms energy: -153.448191 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -444.492596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.492596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.492596 (E_RNA) where: Base-Base interactions energy: -297.587 where: short stacking energy: -136.546 Base-Backbone interact. energy: -0.356 local terms energy: -146.549425 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -433.243061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.243061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.243061 (E_RNA) where: Base-Base interactions energy: -294.635 where: short stacking energy: -135.144 Base-Backbone interact. energy: -0.053 local terms energy: -138.555776 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -38.647 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: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -346.809457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.809457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.809457 (E_RNA) where: Base-Base interactions energy: -229.107 where: short stacking energy: -117.160 Base-Backbone interact. energy: 2.571 local terms energy: -120.273373 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -17.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -380.453914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.453914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.453914 (E_RNA) where: Base-Base interactions energy: -257.186 where: short stacking energy: -105.023 Base-Backbone interact. energy: -1.530 local terms energy: -121.737547 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -24.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -279.750036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.750036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.750036 (E_RNA) where: Base-Base interactions energy: -170.401 where: short stacking energy: -94.588 Base-Backbone interact. energy: -0.314 local terms energy: -109.034857 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -12.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -222.850808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.850808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.850808 (E_RNA) where: Base-Base interactions energy: -129.718 where: short stacking energy: -69.769 Base-Backbone interact. energy: -0.288 local terms energy: -92.845121 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -11.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -215.183764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.183764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.183764 (E_RNA) where: Base-Base interactions energy: -109.572 where: short stacking energy: -64.121 Base-Backbone interact. energy: 1.296 local terms energy: -106.908053 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -12.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -520.746310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.746310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.746310 (E_RNA) where: Base-Base interactions energy: -370.924 where: short stacking energy: -148.058 Base-Backbone interact. energy: -0.590 local terms energy: -149.232622 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -40.166 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: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -484.932832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.932832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.932832 (E_RNA) where: Base-Base interactions energy: -328.542 where: short stacking energy: -153.419 Base-Backbone interact. energy: -0.118 local terms energy: -156.272661 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -444.957844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.957844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.957844 (E_RNA) where: Base-Base interactions energy: -302.306 where: short stacking energy: -146.104 Base-Backbone interact. energy: -0.088 local terms energy: -142.564688 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -36.230 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: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -451.955531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.955531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.955531 (E_RNA) where: Base-Base interactions energy: -297.984 where: short stacking energy: -136.526 Base-Backbone interact. energy: -0.391 local terms energy: -153.580919 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -404.719291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.719291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.719291 (E_RNA) where: Base-Base interactions energy: -280.445 where: short stacking energy: -119.833 Base-Backbone interact. energy: -0.363 local terms energy: -123.911535 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -27.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -368.403529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.403529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.403529 (E_RNA) where: Base-Base interactions energy: -249.702 where: short stacking energy: -108.700 Base-Backbone interact. energy: 0.394 local terms energy: -119.095983 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -27.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -321.211105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.211105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.211105 (E_RNA) where: Base-Base interactions energy: -193.147 where: short stacking energy: -101.531 Base-Backbone interact. energy: -0.276 local terms energy: -127.788254 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -24.624 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: 271 Temperature: 1.250000 Total energy: -332.026834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.026834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.026834 (E_RNA) where: Base-Base interactions energy: -210.399 where: short stacking energy: -108.068 Base-Backbone interact. energy: -0.325 local terms energy: -121.302755 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -19.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -219.504040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.504040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.504040 (E_RNA) where: Base-Base interactions energy: -104.932 where: short stacking energy: -66.472 Base-Backbone interact. energy: -0.325 local terms energy: -114.246744 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -12.620 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: 271 Temperature: 1.350000 Total energy: -152.788074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.788074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.788074 (E_RNA) where: Base-Base interactions energy: -65.428 where: short stacking energy: -44.688 Base-Backbone interact. energy: -0.161 local terms energy: -87.198700 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -2.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -490.329421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.329421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.329421 (E_RNA) where: Base-Base interactions energy: -334.354 where: short stacking energy: -160.101 Base-Backbone interact. energy: -1.145 local terms energy: -154.830368 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -526.791627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.791627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.791627 (E_RNA) where: Base-Base interactions energy: -376.063 where: short stacking energy: -147.708 Base-Backbone interact. energy: -1.385 local terms energy: -149.343636 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -41.026 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: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -474.524432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.524432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.524432 (E_RNA) where: Base-Base interactions energy: -327.706 where: short stacking energy: -146.164 Base-Backbone interact. energy: 0.471 local terms energy: -147.289130 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -432.140712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.140712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.140712 (E_RNA) where: Base-Base interactions energy: -296.820 where: short stacking energy: -156.009 Base-Backbone interact. energy: -0.014 local terms energy: -135.306863 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -42.926 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: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -430.095069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.095069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.095069 (E_RNA) where: Base-Base interactions energy: -293.228 where: short stacking energy: -126.860 Base-Backbone interact. energy: -0.886 local terms energy: -135.981398 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -30.229 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: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -346.388884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.388884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.388884 (E_RNA) where: Base-Base interactions energy: -242.176 where: short stacking energy: -103.280 Base-Backbone interact. energy: 0.341 local terms energy: -104.553801 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -21.120 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: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -324.205931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.205931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.205931 (E_RNA) where: Base-Base interactions energy: -196.429 where: short stacking energy: -103.030 Base-Backbone interact. energy: -0.212 local terms energy: -127.564764 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -28.150 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: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -312.159077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.159077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.159077 (E_RNA) where: Base-Base interactions energy: -199.526 where: short stacking energy: -93.581 Base-Backbone interact. energy: -0.241 local terms energy: -112.392359 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -18.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -215.970756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.970756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.970756 (E_RNA) where: Base-Base interactions energy: -128.874 where: short stacking energy: -62.221 Base-Backbone interact. energy: 1.539 local terms energy: -88.636397 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -6.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -159.349220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.349220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.349220 (E_RNA) where: Base-Base interactions energy: -74.879 where: short stacking energy: -58.495 Base-Backbone interact. energy: -0.359 local terms energy: -84.111352 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -494.394288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.394288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.394288 (E_RNA) where: Base-Base interactions energy: -337.974 where: short stacking energy: -156.871 Base-Backbone interact. energy: -0.073 local terms energy: -156.347241 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -45.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -514.896651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.896651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.896651 (E_RNA) where: Base-Base interactions energy: -362.377 where: short stacking energy: -152.678 Base-Backbone interact. energy: -0.551 local terms energy: -151.968239 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -17.766 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: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -476.426680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.426680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.426680 (E_RNA) where: Base-Base interactions energy: -326.454 where: short stacking energy: -151.837 Base-Backbone interact. energy: -0.064 local terms energy: -149.908796 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -43.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -448.335134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.335134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.335134 (E_RNA) where: Base-Base interactions energy: -291.848 where: short stacking energy: -147.429 Base-Backbone interact. energy: -1.067 local terms energy: -155.420675 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -41.305 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: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -434.959414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.959414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.959414 (E_RNA) where: Base-Base interactions energy: -290.770 where: short stacking energy: -134.499 Base-Backbone interact. energy: -1.378 local terms energy: -142.811553 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -347.399938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.399938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.399938 (E_RNA) where: Base-Base interactions energy: -225.787 where: short stacking energy: -112.835 Base-Backbone interact. energy: -0.109 local terms energy: -121.503026 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -21.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -370.011026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.011026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.011026 (E_RNA) where: Base-Base interactions energy: -249.055 where: short stacking energy: -101.767 Base-Backbone interact. energy: -0.580 local terms energy: -120.376150 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -27.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -328.446712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.446712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.446712 (E_RNA) where: Base-Base interactions energy: -228.519 where: short stacking energy: -97.767 Base-Backbone interact. energy: -0.087 local terms energy: -99.840753 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -15.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -247.704301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.704301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.704301 (E_RNA) where: Base-Base interactions energy: -133.140 where: short stacking energy: -70.537 Base-Backbone interact. energy: -0.627 local terms energy: -113.936823 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -14.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -131.061665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.061665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.061665 (E_RNA) where: Base-Base interactions energy: -68.785 where: short stacking energy: -44.382 Base-Backbone interact. energy: 1.281 local terms energy: -63.557377 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -0.568 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: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -522.223084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.223084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.223084 (E_RNA) where: Base-Base interactions energy: -373.950 where: short stacking energy: -152.569 Base-Backbone interact. energy: -1.020 local terms energy: -147.253904 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -43.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -496.626084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.626084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.626084 (E_RNA) where: Base-Base interactions energy: -330.242 where: short stacking energy: -153.832 Base-Backbone interact. energy: -0.082 local terms energy: -166.302095 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -451.459494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.459494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.459494 (E_RNA) where: Base-Base interactions energy: -297.519 where: short stacking energy: -155.413 Base-Backbone interact. energy: -0.064 local terms energy: -153.876022 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -43.078 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: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -444.995733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.995733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.995733 (E_RNA) where: Base-Base interactions energy: -305.062 where: short stacking energy: -146.385 Base-Backbone interact. energy: -0.093 local terms energy: -139.840000 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -417.421200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.421200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.421200 (E_RNA) where: Base-Base interactions energy: -278.508 where: short stacking energy: -120.273 Base-Backbone interact. energy: -0.704 local terms energy: -138.208700 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -28.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -347.758292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.758292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.758292 (E_RNA) where: Base-Base interactions energy: -231.320 where: short stacking energy: -104.027 Base-Backbone interact. energy: -0.902 local terms energy: -115.536455 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -22.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -391.642555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.642555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.642555 (E_RNA) where: Base-Base interactions energy: -268.900 where: short stacking energy: -121.224 Base-Backbone interact. energy: -0.063 local terms energy: -122.678998 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -318.387594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.387594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.387594 (E_RNA) where: Base-Base interactions energy: -221.442 where: short stacking energy: -91.073 Base-Backbone interact. energy: -0.357 local terms energy: -96.588527 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -13.793 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: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -254.694176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.694176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.694176 (E_RNA) where: Base-Base interactions energy: -148.500 where: short stacking energy: -77.468 Base-Backbone interact. energy: -1.217 local terms energy: -104.976225 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -18.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -190.634529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.634529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.634529 (E_RNA) where: Base-Base interactions energy: -100.151 where: short stacking energy: -68.674 Base-Backbone interact. energy: -0.776 local terms energy: -89.707955 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -11.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -530.451549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.451549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.451549 (E_RNA) where: Base-Base interactions energy: -378.487 where: short stacking energy: -160.561 Base-Backbone interact. energy: -1.926 local terms energy: -150.037769 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -494.219944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.219944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.219944 (E_RNA) where: Base-Base interactions energy: -335.727 where: short stacking energy: -154.181 Base-Backbone interact. energy: 0.174 local terms energy: -158.667376 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -43.679 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: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -430.222540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.222540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.222540 (E_RNA) where: Base-Base interactions energy: -285.086 where: short stacking energy: -137.745 Base-Backbone interact. energy: -0.399 local terms energy: -144.737810 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -31.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -442.435395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.435395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.435395 (E_RNA) where: Base-Base interactions energy: -302.469 where: short stacking energy: -129.642 Base-Backbone interact. energy: 0.477 local terms energy: -140.444212 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -36.308 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: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -450.108498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.108498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.108498 (E_RNA) where: Base-Base interactions energy: -304.962 where: short stacking energy: -130.243 Base-Backbone interact. energy: 0.239 local terms energy: -145.385221 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -34.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -400.023600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.023600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.023600 (E_RNA) where: Base-Base interactions energy: -285.963 where: short stacking energy: -127.046 Base-Backbone interact. energy: -0.285 local terms energy: -113.775751 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -319.742855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.742855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.742855 (E_RNA) where: Base-Base interactions energy: -206.251 where: short stacking energy: -93.679 Base-Backbone interact. energy: -0.564 local terms energy: -112.927677 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -6.412 tors. eta vs tors. theta energy: -20.900 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: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -285.986960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.986960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.986960 (E_RNA) where: Base-Base interactions energy: -184.713 where: short stacking energy: -90.729 Base-Backbone interact. energy: -0.214 local terms energy: -101.060170 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -18.113 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: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -254.831801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.831801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.831801 (E_RNA) where: Base-Base interactions energy: -146.984 where: short stacking energy: -88.765 Base-Backbone interact. energy: -0.342 local terms energy: -107.505951 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -15.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -180.625653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.625653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.625653 (E_RNA) where: Base-Base interactions energy: -81.341 where: short stacking energy: -54.650 Base-Backbone interact. energy: -0.722 local terms energy: -98.561872 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -5.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -514.402799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.402799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.402799 (E_RNA) where: Base-Base interactions energy: -357.740 where: short stacking energy: -151.467 Base-Backbone interact. energy: 1.275 local terms energy: -157.937911 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -492.613941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.613941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.613941 (E_RNA) where: Base-Base interactions energy: -334.062 where: short stacking energy: -144.487 Base-Backbone interact. energy: -0.130 local terms energy: -158.422117 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -42.585 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: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -452.063341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.063341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.063341 (E_RNA) where: Base-Base interactions energy: -306.648 where: short stacking energy: -130.828 Base-Backbone interact. energy: -1.085 local terms energy: -144.330809 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -33.886 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: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -436.152539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.152539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.152539 (E_RNA) where: Base-Base interactions energy: -286.584 where: short stacking energy: -135.219 Base-Backbone interact. energy: -0.256 local terms energy: -149.312676 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -393.612856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.612856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.612856 (E_RNA) where: Base-Base interactions energy: -268.769 where: short stacking energy: -126.517 Base-Backbone interact. energy: -0.256 local terms energy: -124.587423 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -425.931245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.931245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.931245 (E_RNA) where: Base-Base interactions energy: -284.889 where: short stacking energy: -125.928 Base-Backbone interact. energy: -0.254 local terms energy: -140.788501 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -349.145864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.145864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.145864 (E_RNA) where: Base-Base interactions energy: -223.837 where: short stacking energy: -110.441 Base-Backbone interact. energy: -0.474 local terms energy: -124.834915 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -27.994 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: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -312.295454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.295454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.295454 (E_RNA) where: Base-Base interactions energy: -191.259 where: short stacking energy: -87.157 Base-Backbone interact. energy: -0.368 local terms energy: -120.668182 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -11.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -222.595761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.595761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.595761 (E_RNA) where: Base-Base interactions energy: -117.233 where: short stacking energy: -69.391 Base-Backbone interact. energy: -0.317 local terms energy: -105.045984 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -13.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -139.260522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.260522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.260522 (E_RNA) where: Base-Base interactions energy: -48.169 where: short stacking energy: -48.169 Base-Backbone interact. energy: -0.213 local terms energy: -90.878651 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -5.896 tors. eta vs tors. theta energy: -6.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -512.287710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.287710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.287710 (E_RNA) where: Base-Base interactions energy: -361.055 where: short stacking energy: -155.872 Base-Backbone interact. energy: -0.718 local terms energy: -150.514123 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -40.996 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: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -490.521316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.521316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.521316 (E_RNA) where: Base-Base interactions energy: -329.171 where: short stacking energy: -132.218 Base-Backbone interact. energy: 0.237 local terms energy: -161.586825 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -450.425687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.425687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.425687 (E_RNA) where: Base-Base interactions energy: -310.276 where: short stacking energy: -137.888 Base-Backbone interact. energy: -0.288 local terms energy: -139.862101 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -418.989025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.989025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.989025 (E_RNA) where: Base-Base interactions energy: -281.964 where: short stacking energy: -129.234 Base-Backbone interact. energy: -0.473 local terms energy: -136.551585 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -33.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -424.772675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.772675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.772675 (E_RNA) where: Base-Base interactions energy: -283.158 where: short stacking energy: -131.979 Base-Backbone interact. energy: -0.640 local terms energy: -140.974430 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -31.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -407.705038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.705038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.705038 (E_RNA) where: Base-Base interactions energy: -273.296 where: short stacking energy: -123.882 Base-Backbone interact. energy: -0.380 local terms energy: -134.028860 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -30.935 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: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -370.879086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.879086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.879086 (E_RNA) where: Base-Base interactions energy: -252.074 where: short stacking energy: -115.975 Base-Backbone interact. energy: 0.076 local terms energy: -118.881171 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -24.190 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: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -329.136074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.136074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.136074 (E_RNA) where: Base-Base interactions energy: -221.400 where: short stacking energy: -92.318 Base-Backbone interact. energy: 1.626 local terms energy: -109.362714 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -17.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -287.317636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.317636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.317636 (E_RNA) where: Base-Base interactions energy: -182.617 where: short stacking energy: -80.682 Base-Backbone interact. energy: -0.309 local terms energy: -104.391973 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -15.086 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: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -161.600751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.600751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.600751 (E_RNA) where: Base-Base interactions energy: -62.994 where: short stacking energy: -39.265 Base-Backbone interact. energy: 0.437 local terms energy: -99.042938 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -1.557 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: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -497.188804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.188804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.188804 (E_RNA) where: Base-Base interactions energy: -340.325 where: short stacking energy: -153.200 Base-Backbone interact. energy: 1.250 local terms energy: -158.113897 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -505.636729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.636729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.636729 (E_RNA) where: Base-Base interactions energy: -351.133 where: short stacking energy: -153.369 Base-Backbone interact. energy: -0.829 local terms energy: -153.674961 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -43.809 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: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -450.405646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.405646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.405646 (E_RNA) where: Base-Base interactions energy: -303.208 where: short stacking energy: -133.671 Base-Backbone interact. energy: -1.012 local terms energy: -146.185974 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -428.145328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.145328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.145328 (E_RNA) where: Base-Base interactions energy: -280.067 where: short stacking energy: -130.335 Base-Backbone interact. energy: -0.318 local terms energy: -147.760415 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -32.687 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: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -432.693544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.693544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.693544 (E_RNA) where: Base-Base interactions energy: -291.690 where: short stacking energy: -134.474 Base-Backbone interact. energy: -0.495 local terms energy: -140.507938 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -15.050 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: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -423.079675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.079675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.079675 (E_RNA) where: Base-Base interactions energy: -293.783 where: short stacking energy: -139.419 Base-Backbone interact. energy: -0.591 local terms energy: -128.705692 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -37.941 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: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -327.289271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.289271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.289271 (E_RNA) where: Base-Base interactions energy: -210.577 where: short stacking energy: -103.133 Base-Backbone interact. energy: -0.779 local terms energy: -115.933677 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -15.959 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: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -327.180587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.180587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.180587 (E_RNA) where: Base-Base interactions energy: -203.493 where: short stacking energy: -90.641 Base-Backbone interact. energy: -0.339 local terms energy: -123.349270 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -14.027 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: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -295.180886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.180886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.180886 (E_RNA) where: Base-Base interactions energy: -189.012 where: short stacking energy: -82.661 Base-Backbone interact. energy: -0.706 local terms energy: -105.462711 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -9.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -141.003393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.003393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.003393 (E_RNA) where: Base-Base interactions energy: -52.559 where: short stacking energy: -50.969 Base-Backbone interact. energy: 2.534 local terms energy: -90.978839 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -5.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -498.694642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.694642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.694642 (E_RNA) where: Base-Base interactions energy: -341.781 where: short stacking energy: -155.426 Base-Backbone interact. energy: 0.714 local terms energy: -157.626910 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -498.517432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.517432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.517432 (E_RNA) where: Base-Base interactions energy: -353.819 where: short stacking energy: -151.987 Base-Backbone interact. energy: -1.083 local terms energy: -143.615745 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -36.486 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: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -459.147517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.147517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.147517 (E_RNA) where: Base-Base interactions energy: -305.388 where: short stacking energy: -140.156 Base-Backbone interact. energy: -1.114 local terms energy: -152.645644 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -453.534026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.534026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.534026 (E_RNA) where: Base-Base interactions energy: -308.900 where: short stacking energy: -144.627 Base-Backbone interact. energy: -0.141 local terms energy: -144.493739 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -440.687796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.687796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.687796 (E_RNA) where: Base-Base interactions energy: -293.627 where: short stacking energy: -134.494 Base-Backbone interact. energy: -0.503 local terms energy: -146.557580 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -409.219102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.219102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.219102 (E_RNA) where: Base-Base interactions energy: -262.767 where: short stacking energy: -113.473 Base-Backbone interact. energy: -0.150 local terms energy: -146.302280 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -36.229 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: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -301.043536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.043536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.043536 (E_RNA) where: Base-Base interactions energy: -189.065 where: short stacking energy: -92.996 Base-Backbone interact. energy: -0.503 local terms energy: -111.475585 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -14.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -328.927870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.927870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.927870 (E_RNA) where: Base-Base interactions energy: -203.895 where: short stacking energy: -95.621 Base-Backbone interact. energy: -0.828 local terms energy: -124.204454 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -21.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -289.372629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.372629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.372629 (E_RNA) where: Base-Base interactions energy: -175.629 where: short stacking energy: -81.162 Base-Backbone interact. energy: 0.302 local terms energy: -114.045952 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -14.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -154.328901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.328901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.328901 (E_RNA) where: Base-Base interactions energy: -67.949 where: short stacking energy: -52.426 Base-Backbone interact. energy: -0.475 local terms energy: -85.904576 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -9.243 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: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -520.240609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.240609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.240609 (E_RNA) where: Base-Base interactions energy: -368.785 where: short stacking energy: -153.705 Base-Backbone interact. energy: -0.592 local terms energy: -150.863003 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -498.635614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.635614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.635614 (E_RNA) where: Base-Base interactions energy: -346.746 where: short stacking energy: -152.383 Base-Backbone interact. energy: 1.630 local terms energy: -153.519325 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -446.951415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.951415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.951415 (E_RNA) where: Base-Base interactions energy: -292.509 where: short stacking energy: -132.195 Base-Backbone interact. energy: -0.727 local terms energy: -153.715972 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -453.531011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.531011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.531011 (E_RNA) where: Base-Base interactions energy: -299.457 where: short stacking energy: -146.068 Base-Backbone interact. energy: -0.598 local terms energy: -153.476555 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -443.462284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.462284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.462284 (E_RNA) where: Base-Base interactions energy: -311.885 where: short stacking energy: -140.837 Base-Backbone interact. energy: -0.113 local terms energy: -131.463437 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -22.305 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: 280 Temperature: 1.150000 Total energy: -426.182296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.182296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.182296 (E_RNA) where: Base-Base interactions energy: -287.353 where: short stacking energy: -127.606 Base-Backbone interact. energy: -0.888 local terms energy: -137.941435 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -26.120 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: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -352.221511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.221511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.221511 (E_RNA) where: Base-Base interactions energy: -230.416 where: short stacking energy: -114.691 Base-Backbone interact. energy: 0.602 local terms energy: -122.407775 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -30.394 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: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -318.199974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.199974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.199974 (E_RNA) where: Base-Base interactions energy: -212.970 where: short stacking energy: -111.536 Base-Backbone interact. energy: 2.744 local terms energy: -107.973153 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -26.132 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: 280 Temperature: 1.300000 Total energy: -291.298039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.298039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.298039 (E_RNA) where: Base-Base interactions energy: -188.674 where: short stacking energy: -88.174 Base-Backbone interact. energy: -0.148 local terms energy: -102.476110 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -13.163 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: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -161.398760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.398760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.398760 (E_RNA) where: Base-Base interactions energy: -69.089 where: short stacking energy: -53.475 Base-Backbone interact. energy: -0.270 local terms energy: -92.040160 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -7.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -522.485378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.485378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.485378 (E_RNA) where: Base-Base interactions energy: -359.506 where: short stacking energy: -154.396 Base-Backbone interact. energy: -0.508 local terms energy: -162.470925 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -44.312 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: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -480.554769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.554769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.554769 (E_RNA) where: Base-Base interactions energy: -326.600 where: short stacking energy: -150.390 Base-Backbone interact. energy: -0.132 local terms energy: -153.822743 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -40.692 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: 281 Temperature: 1.000000 Total energy: -452.125283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.125283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.125283 (E_RNA) where: Base-Base interactions energy: -303.854 where: short stacking energy: -128.566 Base-Backbone interact. energy: -0.496 local terms energy: -147.775339 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -459.648868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.648868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.648868 (E_RNA) where: Base-Base interactions energy: -321.101 where: short stacking energy: -135.168 Base-Backbone interact. energy: -0.038 local terms energy: -138.509471 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -424.976123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.976123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.976123 (E_RNA) where: Base-Base interactions energy: -280.413 where: short stacking energy: -128.524 Base-Backbone interact. energy: -0.757 local terms energy: -143.805703 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -34.209 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: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -403.378829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.378829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.378829 (E_RNA) where: Base-Base interactions energy: -275.326 where: short stacking energy: -143.110 Base-Backbone interact. energy: -0.330 local terms energy: -127.722434 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -362.061711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.061711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.061711 (E_RNA) where: Base-Base interactions energy: -234.147 where: short stacking energy: -103.311 Base-Backbone interact. energy: -0.155 local terms energy: -127.759949 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -318.925687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.925687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.925687 (E_RNA) where: Base-Base interactions energy: -201.231 where: short stacking energy: -100.163 Base-Backbone interact. energy: -0.369 local terms energy: -117.325719 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -24.840 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: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -286.664705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.664705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.664705 (E_RNA) where: Base-Base interactions energy: -191.946 where: short stacking energy: -89.144 Base-Backbone interact. energy: -1.453 local terms energy: -93.265576 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -11.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -143.556560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.556560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.556560 (E_RNA) where: Base-Base interactions energy: -48.662 where: short stacking energy: -43.995 Base-Backbone interact. energy: -0.699 local terms energy: -94.195421 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: 6.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -524.391727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.391727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.391727 (E_RNA) where: Base-Base interactions energy: -372.645 where: short stacking energy: -164.548 Base-Backbone interact. energy: -0.712 local terms energy: -151.035071 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -486.296339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.296339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.296339 (E_RNA) where: Base-Base interactions energy: -334.765 where: short stacking energy: -148.891 Base-Backbone interact. energy: -0.051 local terms energy: -151.480304 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -461.554874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.554874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.554874 (E_RNA) where: Base-Base interactions energy: -317.050 where: short stacking energy: -137.032 Base-Backbone interact. energy: -1.729 local terms energy: -142.776423 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -30.032 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: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -435.107344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.107344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.107344 (E_RNA) where: Base-Base interactions energy: -288.915 where: short stacking energy: -125.426 Base-Backbone interact. energy: -0.238 local terms energy: -145.954510 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -30.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -443.781211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.781211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.781211 (E_RNA) where: Base-Base interactions energy: -294.259 where: short stacking energy: -124.482 Base-Backbone interact. energy: 0.472 local terms energy: -149.994075 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -32.496 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: 282 Temperature: 1.150000 Total energy: -393.580588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.580588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.580588 (E_RNA) where: Base-Base interactions energy: -259.476 where: short stacking energy: -127.009 Base-Backbone interact. energy: -1.167 local terms energy: -132.938181 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -27.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -378.533459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.533459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.533459 (E_RNA) where: Base-Base interactions energy: -250.257 where: short stacking energy: -121.018 Base-Backbone interact. energy: -0.238 local terms energy: -128.037943 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -317.019749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.019749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.019749 (E_RNA) where: Base-Base interactions energy: -202.059 where: short stacking energy: -102.321 Base-Backbone interact. energy: -1.060 local terms energy: -113.900726 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -19.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -303.288013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.288013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.288013 (E_RNA) where: Base-Base interactions energy: -196.581 where: short stacking energy: -95.509 Base-Backbone interact. energy: 0.361 local terms energy: -107.067275 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -19.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -132.778924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.778924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.778924 (E_RNA) where: Base-Base interactions energy: -63.890 where: short stacking energy: -55.913 Base-Backbone interact. energy: 0.580 local terms energy: -69.468489 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -4.601 tors. eta vs tors. theta energy: -1.446 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: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -522.743526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.743526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.743526 (E_RNA) where: Base-Base interactions energy: -362.486 where: short stacking energy: -148.170 Base-Backbone interact. energy: 3.612 local terms energy: -163.869739 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -495.027454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.027454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.027454 (E_RNA) where: Base-Base interactions energy: -334.321 where: short stacking energy: -143.401 Base-Backbone interact. energy: -0.140 local terms energy: -160.566781 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -42.965 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: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -465.336482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.336482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.336482 (E_RNA) where: Base-Base interactions energy: -308.896 where: short stacking energy: -145.695 Base-Backbone interact. energy: -0.524 local terms energy: -155.916538 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -468.106857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.106857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.106857 (E_RNA) where: Base-Base interactions energy: -315.783 where: short stacking energy: -144.315 Base-Backbone interact. energy: -0.615 local terms energy: -151.708999 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -42.831 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: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -433.241588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.241588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.241588 (E_RNA) where: Base-Base interactions energy: -299.723 where: short stacking energy: -131.539 Base-Backbone interact. energy: -0.592 local terms energy: -132.926517 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -395.919717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.919717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.919717 (E_RNA) where: Base-Base interactions energy: -263.352 where: short stacking energy: -117.372 Base-Backbone interact. energy: -0.631 local terms energy: -131.937048 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -24.293 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: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -355.191093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.191093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.191093 (E_RNA) where: Base-Base interactions energy: -237.942 where: short stacking energy: -108.950 Base-Backbone interact. energy: -0.467 local terms energy: -116.782816 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -24.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -315.272092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.272092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.272092 (E_RNA) where: Base-Base interactions energy: -194.455 where: short stacking energy: -91.044 Base-Backbone interact. energy: -0.092 local terms energy: -120.725131 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -21.618 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: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -302.265319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.265319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.265319 (E_RNA) where: Base-Base interactions energy: -185.183 where: short stacking energy: -82.138 Base-Backbone interact. energy: -0.347 local terms energy: -116.735366 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -17.321 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: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -180.011280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.011280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.011280 (E_RNA) where: Base-Base interactions energy: -93.452 where: short stacking energy: -56.673 Base-Backbone interact. energy: -0.129 local terms energy: -86.430670 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -6.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -523.405589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.405589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.405589 (E_RNA) where: Base-Base interactions energy: -361.504 where: short stacking energy: -153.020 Base-Backbone interact. energy: -0.368 local terms energy: -161.533796 where: bonds (distance) C4'-P energy: -36.499 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -41.158 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: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -484.371652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.371652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.371652 (E_RNA) where: Base-Base interactions energy: -314.567 where: short stacking energy: -131.538 Base-Backbone interact. energy: -0.806 local terms energy: -168.998096 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -43.092 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: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -475.625723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.625723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.625723 (E_RNA) where: Base-Base interactions energy: -323.516 where: short stacking energy: -133.219 Base-Backbone interact. energy: -1.255 local terms energy: -150.854562 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -456.272166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.272166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.272166 (E_RNA) where: Base-Base interactions energy: -306.824 where: short stacking energy: -124.129 Base-Backbone interact. energy: -0.250 local terms energy: -149.198518 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -33.889 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: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -396.266795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.266795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.266795 (E_RNA) where: Base-Base interactions energy: -266.553 where: short stacking energy: -107.863 Base-Backbone interact. energy: -0.534 local terms energy: -129.179791 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -23.546 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: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -428.565022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.565022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.565022 (E_RNA) where: Base-Base interactions energy: -290.585 where: short stacking energy: -131.134 Base-Backbone interact. energy: -0.522 local terms energy: -137.458054 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -374.698317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.698317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.698317 (E_RNA) where: Base-Base interactions energy: -246.763 where: short stacking energy: -124.014 Base-Backbone interact. energy: -0.572 local terms energy: -127.362530 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -26.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -284.441029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.441029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.441029 (E_RNA) where: Base-Base interactions energy: -191.228 where: short stacking energy: -86.101 Base-Backbone interact. energy: 0.028 local terms energy: -93.240801 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -14.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -314.389607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.389607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.389607 (E_RNA) where: Base-Base interactions energy: -208.894 where: short stacking energy: -92.794 Base-Backbone interact. energy: 0.115 local terms energy: -105.610321 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -21.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -148.009178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.009178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.009178 (E_RNA) where: Base-Base interactions energy: -62.955 where: short stacking energy: -49.783 Base-Backbone interact. energy: 0.068 local terms energy: -85.121515 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: 2.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -527.530600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.530600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.530600 (E_RNA) where: Base-Base interactions energy: -377.560 where: short stacking energy: -160.119 Base-Backbone interact. energy: -0.893 local terms energy: -149.076827 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -487.244943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.244943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.244943 (E_RNA) where: Base-Base interactions energy: -331.273 where: short stacking energy: -151.358 Base-Backbone interact. energy: -0.040 local terms energy: -155.931537 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -45.550 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: 285 Temperature: 1.000000 Total energy: -455.700477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.700477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.700477 (E_RNA) where: Base-Base interactions energy: -309.321 where: short stacking energy: -131.898 Base-Backbone interact. energy: 0.694 local terms energy: -147.072983 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -36.819 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: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -450.758917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.758917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.758917 (E_RNA) where: Base-Base interactions energy: -312.704 where: short stacking energy: -139.101 Base-Backbone interact. energy: -0.048 local terms energy: -138.007045 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -37.933 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: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -426.571334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.571334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.571334 (E_RNA) where: Base-Base interactions energy: -277.651 where: short stacking energy: -132.485 Base-Backbone interact. energy: -0.238 local terms energy: -148.682480 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -439.049507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.049507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.049507 (E_RNA) where: Base-Base interactions energy: -300.562 where: short stacking energy: -133.052 Base-Backbone interact. energy: 0.143 local terms energy: -138.630844 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -31.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -370.087207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.087207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.087207 (E_RNA) where: Base-Base interactions energy: -236.857 where: short stacking energy: -119.992 Base-Backbone interact. energy: -0.402 local terms energy: -132.828259 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -32.277 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: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -333.172043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.172043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.172043 (E_RNA) where: Base-Base interactions energy: -214.136 where: short stacking energy: -96.151 Base-Backbone interact. energy: 1.071 local terms energy: -120.107361 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -23.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -303.795136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.795136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.795136 (E_RNA) where: Base-Base interactions energy: -188.852 where: short stacking energy: -87.429 Base-Backbone interact. energy: -0.764 local terms energy: -114.179019 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -16.576 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: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -150.564373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.564373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.564373 (E_RNA) where: Base-Base interactions energy: -58.786 where: short stacking energy: -49.023 Base-Backbone interact. energy: 0.824 local terms energy: -92.601776 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -19.130 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: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -531.343449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.343449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.343449 (E_RNA) where: Base-Base interactions energy: -374.006 where: short stacking energy: -157.453 Base-Backbone interact. energy: -0.933 local terms energy: -156.403816 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -478.585913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.585913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.585913 (E_RNA) where: Base-Base interactions energy: -329.510 where: short stacking energy: -147.021 Base-Backbone interact. energy: -0.208 local terms energy: -148.868421 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -470.846574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.846574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.846574 (E_RNA) where: Base-Base interactions energy: -328.488 where: short stacking energy: -154.500 Base-Backbone interact. energy: -0.025 local terms energy: -142.333370 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -446.346877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.346877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.346877 (E_RNA) where: Base-Base interactions energy: -306.132 where: short stacking energy: -133.608 Base-Backbone interact. energy: -0.247 local terms energy: -139.967737 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -28.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -422.098493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.098493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.098493 (E_RNA) where: Base-Base interactions energy: -271.956 where: short stacking energy: -135.535 Base-Backbone interact. energy: -0.003 local terms energy: -150.138777 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -44.838 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: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -420.734594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.734594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.734594 (E_RNA) where: Base-Base interactions energy: -292.580 where: short stacking energy: -126.788 Base-Backbone interact. energy: -0.966 local terms energy: -127.189022 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -338.909425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.909425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.909425 (E_RNA) where: Base-Base interactions energy: -222.223 where: short stacking energy: -103.115 Base-Backbone interact. energy: -0.900 local terms energy: -115.785922 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -24.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -351.067859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.067859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.067859 (E_RNA) where: Base-Base interactions energy: -232.809 where: short stacking energy: -106.965 Base-Backbone interact. energy: -0.666 local terms energy: -117.592511 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -27.817 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: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -304.405759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.405759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.405759 (E_RNA) where: Base-Base interactions energy: -193.567 where: short stacking energy: -87.478 Base-Backbone interact. energy: -1.075 local terms energy: -109.763174 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -19.862 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: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -138.650264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.650264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.650264 (E_RNA) where: Base-Base interactions energy: -42.184 where: short stacking energy: -36.024 Base-Backbone interact. energy: 1.025 local terms energy: -97.491171 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -0.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -516.843972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.843972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.843972 (E_RNA) where: Base-Base interactions energy: -366.228 where: short stacking energy: -146.540 Base-Backbone interact. energy: -0.788 local terms energy: -149.827928 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -39.031 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: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -468.055491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.055491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.055491 (E_RNA) where: Base-Base interactions energy: -314.985 where: short stacking energy: -139.365 Base-Backbone interact. energy: -0.528 local terms energy: -152.542981 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -469.749050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.749050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.749050 (E_RNA) where: Base-Base interactions energy: -321.019 where: short stacking energy: -146.073 Base-Backbone interact. energy: 0.150 local terms energy: -148.879217 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -427.093314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.093314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.093314 (E_RNA) where: Base-Base interactions energy: -285.648 where: short stacking energy: -137.670 Base-Backbone interact. energy: -0.174 local terms energy: -141.270961 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -423.139249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.139249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.139249 (E_RNA) where: Base-Base interactions energy: -288.601 where: short stacking energy: -122.579 Base-Backbone interact. energy: -0.433 local terms energy: -134.104672 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -33.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -407.370918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.370918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.370918 (E_RNA) where: Base-Base interactions energy: -272.589 where: short stacking energy: -122.164 Base-Backbone interact. energy: -0.357 local terms energy: -134.425160 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -305.006563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.006563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.006563 (E_RNA) where: Base-Base interactions energy: -196.676 where: short stacking energy: -89.506 Base-Backbone interact. energy: -0.145 local terms energy: -108.185845 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -15.580 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: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -302.133095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.133095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.133095 (E_RNA) where: Base-Base interactions energy: -191.600 where: short stacking energy: -87.966 Base-Backbone interact. energy: -0.274 local terms energy: -110.259354 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -18.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -326.434031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.434031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.434031 (E_RNA) where: Base-Base interactions energy: -209.652 where: short stacking energy: -95.885 Base-Backbone interact. energy: -0.528 local terms energy: -116.254222 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -16.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -142.321069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.321069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.321069 (E_RNA) where: Base-Base interactions energy: -51.925 where: short stacking energy: -44.874 Base-Backbone interact. energy: -0.305 local terms energy: -90.091019 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -4.183 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: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -521.004664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.004664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.004664 (E_RNA) where: Base-Base interactions energy: -375.369 where: short stacking energy: -146.112 Base-Backbone interact. energy: -0.634 local terms energy: -145.001447 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -41.324 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: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -489.392406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.392406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.392406 (E_RNA) where: Base-Base interactions energy: -329.411 where: short stacking energy: -152.769 Base-Backbone interact. energy: 0.363 local terms energy: -160.344044 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -44.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -481.936638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.936638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.936638 (E_RNA) where: Base-Base interactions energy: -329.296 where: short stacking energy: -146.557 Base-Backbone interact. energy: 0.188 local terms energy: -152.828603 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -411.211595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.211595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.211595 (E_RNA) where: Base-Base interactions energy: -265.874 where: short stacking energy: -123.437 Base-Backbone interact. energy: -0.657 local terms energy: -144.681220 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -33.260 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: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -433.191977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.191977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.191977 (E_RNA) where: Base-Base interactions energy: -294.871 where: short stacking energy: -131.124 Base-Backbone interact. energy: -0.046 local terms energy: -138.275354 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -36.041 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: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -412.821893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.821893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.821893 (E_RNA) where: Base-Base interactions energy: -281.202 where: short stacking energy: -109.819 Base-Backbone interact. energy: -1.472 local terms energy: -130.147588 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -23.051 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: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -341.063102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.063102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.063102 (E_RNA) where: Base-Base interactions energy: -219.058 where: short stacking energy: -99.853 Base-Backbone interact. energy: -0.103 local terms energy: -121.902165 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -22.490 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: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -279.179249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.179249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.179249 (E_RNA) where: Base-Base interactions energy: -181.162 where: short stacking energy: -77.783 Base-Backbone interact. energy: -0.421 local terms energy: -97.595670 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -9.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -319.930214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.930214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.930214 (E_RNA) where: Base-Base interactions energy: -213.933 where: short stacking energy: -97.941 Base-Backbone interact. energy: -0.545 local terms energy: -105.452380 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -15.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -148.490540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.490540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.490540 (E_RNA) where: Base-Base interactions energy: -45.772 where: short stacking energy: -45.772 Base-Backbone interact. energy: -0.500 local terms energy: -102.218124 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -6.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -520.639407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.639407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.639407 (E_RNA) where: Base-Base interactions energy: -357.460 where: short stacking energy: -154.616 Base-Backbone interact. energy: -0.731 local terms energy: -162.448385 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -475.043851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.043851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.043851 (E_RNA) where: Base-Base interactions energy: -323.164 where: short stacking energy: -143.962 Base-Backbone interact. energy: -1.572 local terms energy: -150.307435 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -21.080 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: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -474.374823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.374823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.374823 (E_RNA) where: Base-Base interactions energy: -317.103 where: short stacking energy: -149.355 Base-Backbone interact. energy: 0.636 local terms energy: -157.907639 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -40.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -453.717872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.717872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.717872 (E_RNA) where: Base-Base interactions energy: -308.320 where: short stacking energy: -138.785 Base-Backbone interact. energy: -2.069 local terms energy: -143.329589 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -37.846 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: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -419.686643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.686643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.686643 (E_RNA) where: Base-Base interactions energy: -273.807 where: short stacking energy: -135.246 Base-Backbone interact. energy: -0.122 local terms energy: -145.756999 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -390.045411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.045411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.045411 (E_RNA) where: Base-Base interactions energy: -261.769 where: short stacking energy: -114.705 Base-Backbone interact. energy: 4.680 local terms energy: -132.956343 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -16.959 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: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -337.081633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.081633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.081633 (E_RNA) where: Base-Base interactions energy: -215.089 where: short stacking energy: -102.160 Base-Backbone interact. energy: -0.757 local terms energy: -121.236199 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -16.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -282.339653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.339653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.339653 (E_RNA) where: Base-Base interactions energy: -173.507 where: short stacking energy: -82.317 Base-Backbone interact. energy: -1.187 local terms energy: -107.646286 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -8.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -283.752032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.752032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.752032 (E_RNA) where: Base-Base interactions energy: -175.591 where: short stacking energy: -95.024 Base-Backbone interact. energy: 1.793 local terms energy: -109.954508 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -15.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -147.592459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.592459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.592459 (E_RNA) where: Base-Base interactions energy: -46.910 where: short stacking energy: -41.864 Base-Backbone interact. energy: -0.884 local terms energy: -99.798508 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -5.263 tors. eta vs tors. theta energy: -6.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -516.569797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.569797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.569797 (E_RNA) where: Base-Base interactions energy: -358.224 where: short stacking energy: -146.968 Base-Backbone interact. energy: -0.823 local terms energy: -157.523227 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -41.158 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: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -474.577039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.577039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.577039 (E_RNA) where: Base-Base interactions energy: -332.555 where: short stacking energy: -153.973 Base-Backbone interact. energy: -0.789 local terms energy: -141.233852 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -38.940 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: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -461.057147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.057147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.057147 (E_RNA) where: Base-Base interactions energy: -316.612 where: short stacking energy: -147.688 Base-Backbone interact. energy: -0.117 local terms energy: -144.327607 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -442.862163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.862163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.862163 (E_RNA) where: Base-Base interactions energy: -295.492 where: short stacking energy: -129.447 Base-Backbone interact. energy: -0.534 local terms energy: -146.835638 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -441.688389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.688389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.688389 (E_RNA) where: Base-Base interactions energy: -287.642 where: short stacking energy: -133.856 Base-Backbone interact. energy: 0.347 local terms energy: -154.393386 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -33.439 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: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -404.297058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.297058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.297058 (E_RNA) where: Base-Base interactions energy: -286.264 where: short stacking energy: -107.911 Base-Backbone interact. energy: -0.599 local terms energy: -117.433620 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -25.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -348.490663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.490663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.490663 (E_RNA) where: Base-Base interactions energy: -231.630 where: short stacking energy: -102.775 Base-Backbone interact. energy: 0.392 local terms energy: -117.252719 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -19.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -295.573422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.573422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.573422 (E_RNA) where: Base-Base interactions energy: -198.846 where: short stacking energy: -87.223 Base-Backbone interact. energy: -1.398 local terms energy: -95.329018 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -7.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -236.191900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.191900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.191900 (E_RNA) where: Base-Base interactions energy: -137.728 where: short stacking energy: -57.470 Base-Backbone interact. energy: -1.880 local terms energy: -96.583679 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -6.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -164.017654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.017654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.017654 (E_RNA) where: Base-Base interactions energy: -75.742 where: short stacking energy: -57.021 Base-Backbone interact. energy: -0.335 local terms energy: -87.940330 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -1.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -519.953478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.953478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.953478 (E_RNA) where: Base-Base interactions energy: -364.687 where: short stacking energy: -154.698 Base-Backbone interact. energy: -0.239 local terms energy: -155.026747 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -463.554126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.554126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.554126 (E_RNA) where: Base-Base interactions energy: -320.953 where: short stacking energy: -150.188 Base-Backbone interact. energy: -0.301 local terms energy: -142.300220 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -471.311360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.311360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.311360 (E_RNA) where: Base-Base interactions energy: -315.135 where: short stacking energy: -132.672 Base-Backbone interact. energy: -0.419 local terms energy: -155.757217 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -450.327214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.327214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.327214 (E_RNA) where: Base-Base interactions energy: -291.139 where: short stacking energy: -145.942 Base-Backbone interact. energy: -0.084 local terms energy: -159.104216 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -441.195174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.195174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.195174 (E_RNA) where: Base-Base interactions energy: -291.823 where: short stacking energy: -132.918 Base-Backbone interact. energy: -0.638 local terms energy: -148.734601 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -375.910181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.910181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.910181 (E_RNA) where: Base-Base interactions energy: -247.863 where: short stacking energy: -116.589 Base-Backbone interact. energy: -0.811 local terms energy: -127.235512 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -25.662 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: 291 Temperature: 1.200000 Total energy: -394.622635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.622635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.622635 (E_RNA) where: Base-Base interactions energy: -268.067 where: short stacking energy: -112.202 Base-Backbone interact. energy: -0.951 local terms energy: -125.605192 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -30.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -293.517504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.517504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.517504 (E_RNA) where: Base-Base interactions energy: -178.517 where: short stacking energy: -77.498 Base-Backbone interact. energy: -0.316 local terms energy: -114.684320 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -16.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -229.745735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.745735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.745735 (E_RNA) where: Base-Base interactions energy: -127.537 where: short stacking energy: -69.522 Base-Backbone interact. energy: -0.163 local terms energy: -102.045628 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -5.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -167.101342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.101342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.101342 (E_RNA) where: Base-Base interactions energy: -85.235 where: short stacking energy: -63.216 Base-Backbone interact. energy: -0.264 local terms energy: -81.602691 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -12.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -544.963429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.963429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.963429 (E_RNA) where: Base-Base interactions energy: -390.468 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.038 local terms energy: -154.457223 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -42.084 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: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -472.752046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.752046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.752046 (E_RNA) where: Base-Base interactions energy: -322.313 where: short stacking energy: -143.126 Base-Backbone interact. energy: -0.016 local terms energy: -150.423612 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -469.623024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.623024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.623024 (E_RNA) where: Base-Base interactions energy: -322.104 where: short stacking energy: -149.032 Base-Backbone interact. energy: -0.119 local terms energy: -147.399732 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -43.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -437.969692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.969692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.969692 (E_RNA) where: Base-Base interactions energy: -296.909 where: short stacking energy: -139.077 Base-Backbone interact. energy: 0.904 local terms energy: -141.965081 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -433.961637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.961637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.961637 (E_RNA) where: Base-Base interactions energy: -305.429 where: short stacking energy: -128.529 Base-Backbone interact. energy: -0.456 local terms energy: -128.076216 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -385.541193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.541193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.541193 (E_RNA) where: Base-Base interactions energy: -247.038 where: short stacking energy: -116.500 Base-Backbone interact. energy: -0.172 local terms energy: -138.331733 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -392.387918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.387918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.387918 (E_RNA) where: Base-Base interactions energy: -251.037 where: short stacking energy: -131.203 Base-Backbone interact. energy: 0.066 local terms energy: -141.417450 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -291.170919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.170919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.170919 (E_RNA) where: Base-Base interactions energy: -167.055 where: short stacking energy: -90.755 Base-Backbone interact. energy: 0.023 local terms energy: -124.138727 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -26.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -210.225867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.225867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.225867 (E_RNA) where: Base-Base interactions energy: -106.175 where: short stacking energy: -47.935 Base-Backbone interact. energy: -0.582 local terms energy: -103.469153 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -4.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -162.675561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.675561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.675561 (E_RNA) where: Base-Base interactions energy: -71.634 where: short stacking energy: -37.426 Base-Backbone interact. energy: 0.027 local terms energy: -91.068823 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: 4.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -530.757384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.757384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.757384 (E_RNA) where: Base-Base interactions energy: -375.953 where: short stacking energy: -148.859 Base-Backbone interact. energy: -0.625 local terms energy: -154.179113 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -42.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -482.654434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.654434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.654434 (E_RNA) where: Base-Base interactions energy: -330.256 where: short stacking energy: -140.989 Base-Backbone interact. energy: -0.141 local terms energy: -152.257976 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -36.970 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: 293 Temperature: 1.000000 Total energy: -460.370791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.370791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.370791 (E_RNA) where: Base-Base interactions energy: -311.659 where: short stacking energy: -137.576 Base-Backbone interact. energy: -0.185 local terms energy: -148.526642 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -36.611 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: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -436.682215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.682215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.682215 (E_RNA) where: Base-Base interactions energy: -293.764 where: short stacking energy: -127.697 Base-Backbone interact. energy: -0.394 local terms energy: -142.524147 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -33.105 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: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -427.790324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.790324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.790324 (E_RNA) where: Base-Base interactions energy: -278.210 where: short stacking energy: -134.402 Base-Backbone interact. energy: -0.510 local terms energy: -149.069973 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -17.667 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: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -393.413731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.413731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.413731 (E_RNA) where: Base-Base interactions energy: -256.605 where: short stacking energy: -122.163 Base-Backbone interact. energy: -0.454 local terms energy: -136.354413 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -25.385 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: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -342.312897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.312897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.312897 (E_RNA) where: Base-Base interactions energy: -227.258 where: short stacking energy: -103.085 Base-Backbone interact. energy: 0.216 local terms energy: -115.270280 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -20.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -325.311517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.311517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.311517 (E_RNA) where: Base-Base interactions energy: -203.882 where: short stacking energy: -94.141 Base-Backbone interact. energy: -0.303 local terms energy: -121.126228 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -29.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -219.258388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.258388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.258388 (E_RNA) where: Base-Base interactions energy: -132.250 where: short stacking energy: -81.982 Base-Backbone interact. energy: -0.403 local terms energy: -86.605297 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -22.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -177.324518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.324518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.324518 (E_RNA) where: Base-Base interactions energy: -78.803 where: short stacking energy: -60.250 Base-Backbone interact. energy: -0.645 local terms energy: -97.876165 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -11.147 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: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -528.339238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.339238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.339238 (E_RNA) where: Base-Base interactions energy: -370.319 where: short stacking energy: -154.410 Base-Backbone interact. energy: -0.365 local terms energy: -157.655955 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -17.326 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: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -479.233737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.233737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.233737 (E_RNA) where: Base-Base interactions energy: -329.201 where: short stacking energy: -136.994 Base-Backbone interact. energy: -0.377 local terms energy: -149.656165 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -34.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -457.206563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.206563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.206563 (E_RNA) where: Base-Base interactions energy: -309.075 where: short stacking energy: -133.327 Base-Backbone interact. energy: -1.655 local terms energy: -146.476951 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -445.272648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.272648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.272648 (E_RNA) where: Base-Base interactions energy: -295.756 where: short stacking energy: -141.499 Base-Backbone interact. energy: -0.438 local terms energy: -149.077877 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -421.186760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.186760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.186760 (E_RNA) where: Base-Base interactions energy: -269.623 where: short stacking energy: -134.939 Base-Backbone interact. energy: -0.103 local terms energy: -151.460883 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -381.577653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.577653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.577653 (E_RNA) where: Base-Base interactions energy: -253.097 where: short stacking energy: -104.423 Base-Backbone interact. energy: -0.566 local terms energy: -127.914872 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -28.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -354.471785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.471785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.471785 (E_RNA) where: Base-Base interactions energy: -223.672 where: short stacking energy: -83.762 Base-Backbone interact. energy: -0.113 local terms energy: -130.686384 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -359.903661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.903661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.903661 (E_RNA) where: Base-Base interactions energy: -234.785 where: short stacking energy: -106.469 Base-Backbone interact. energy: -0.245 local terms energy: -124.873164 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -27.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -241.644570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.644570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.644570 (E_RNA) where: Base-Base interactions energy: -142.799 where: short stacking energy: -72.629 Base-Backbone interact. energy: 0.151 local terms energy: -98.996316 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -8.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -168.229519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.229519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.229519 (E_RNA) where: Base-Base interactions energy: -66.367 where: short stacking energy: -54.592 Base-Backbone interact. energy: -0.191 local terms energy: -101.671425 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -1.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -519.173694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.173694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.173694 (E_RNA) where: Base-Base interactions energy: -361.435 where: short stacking energy: -148.773 Base-Backbone interact. energy: -0.797 local terms energy: -156.941840 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -474.349026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.349026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.349026 (E_RNA) where: Base-Base interactions energy: -321.709 where: short stacking energy: -145.857 Base-Backbone interact. energy: 0.060 local terms energy: -152.700749 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -39.675 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: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -454.610128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.610128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.610128 (E_RNA) where: Base-Base interactions energy: -305.670 where: short stacking energy: -143.998 Base-Backbone interact. energy: -0.315 local terms energy: -148.625399 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -433.643046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.643046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.643046 (E_RNA) where: Base-Base interactions energy: -303.934 where: short stacking energy: -121.613 Base-Backbone interact. energy: -0.290 local terms energy: -129.419526 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -30.034 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: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -420.667572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.667572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.667572 (E_RNA) where: Base-Base interactions energy: -276.679 where: short stacking energy: -128.296 Base-Backbone interact. energy: -0.486 local terms energy: -143.502546 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -29.258 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: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -371.231262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.231262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.231262 (E_RNA) where: Base-Base interactions energy: -260.569 where: short stacking energy: -110.545 Base-Backbone interact. energy: 0.168 local terms energy: -110.830005 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -21.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -370.492587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.492587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.492587 (E_RNA) where: Base-Base interactions energy: -239.859 where: short stacking energy: -115.714 Base-Backbone interact. energy: -0.718 local terms energy: -129.915419 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -27.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -367.407164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.407164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.407164 (E_RNA) where: Base-Base interactions energy: -242.290 where: short stacking energy: -106.126 Base-Backbone interact. energy: -0.685 local terms energy: -124.431749 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -24.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -256.253439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.253439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.253439 (E_RNA) where: Base-Base interactions energy: -146.436 where: short stacking energy: -80.221 Base-Backbone interact. energy: -1.067 local terms energy: -108.750362 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -18.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -143.838555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.838555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.838555 (E_RNA) where: Base-Base interactions energy: -53.948 where: short stacking energy: -46.097 Base-Backbone interact. energy: -1.436 local terms energy: -88.454289 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: 5.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -526.855828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.855828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.855828 (E_RNA) where: Base-Base interactions energy: -363.614 where: short stacking energy: -152.637 Base-Backbone interact. energy: -1.351 local terms energy: -161.890821 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -41.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -498.410306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.410306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.410306 (E_RNA) where: Base-Base interactions energy: -337.481 where: short stacking energy: -152.840 Base-Backbone interact. energy: 1.672 local terms energy: -162.601325 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -43.187 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: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -464.963610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.963610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.963610 (E_RNA) where: Base-Base interactions energy: -323.260 where: short stacking energy: -146.833 Base-Backbone interact. energy: -0.475 local terms energy: -141.228665 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -19.242 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: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -463.716116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.716116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.716116 (E_RNA) where: Base-Base interactions energy: -312.112 where: short stacking energy: -142.413 Base-Backbone interact. energy: -0.056 local terms energy: -151.548016 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -20.671 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: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -402.920096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.920096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.920096 (E_RNA) where: Base-Base interactions energy: -257.968 where: short stacking energy: -128.319 Base-Backbone interact. energy: -0.128 local terms energy: -144.823736 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -17.553 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: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -382.422993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.422993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.422993 (E_RNA) where: Base-Base interactions energy: -246.285 where: short stacking energy: -102.170 Base-Backbone interact. energy: -0.727 local terms energy: -135.411013 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -24.206 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: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -372.809752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.809752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.809752 (E_RNA) where: Base-Base interactions energy: -237.581 where: short stacking energy: -111.016 Base-Backbone interact. energy: -0.303 local terms energy: -134.925879 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -31.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -354.156828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.156828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.156828 (E_RNA) where: Base-Base interactions energy: -244.111 where: short stacking energy: -115.515 Base-Backbone interact. energy: -0.480 local terms energy: -109.565362 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -25.498 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: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -250.828053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.828053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.828053 (E_RNA) where: Base-Base interactions energy: -127.475 where: short stacking energy: -58.744 Base-Backbone interact. energy: 0.215 local terms energy: -123.568622 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -7.982 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: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -209.567934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.567934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.567934 (E_RNA) where: Base-Base interactions energy: -117.378 where: short stacking energy: -72.023 Base-Backbone interact. energy: 0.145 local terms energy: -92.334805 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -14.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -518.053109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.053109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.053109 (E_RNA) where: Base-Base interactions energy: -369.485 where: short stacking energy: -156.255 Base-Backbone interact. energy: -1.024 local terms energy: -147.544121 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -485.139446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.139446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.139446 (E_RNA) where: Base-Base interactions energy: -329.166 where: short stacking energy: -149.695 Base-Backbone interact. energy: -0.087 local terms energy: -155.886096 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -463.695537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.695537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.695537 (E_RNA) where: Base-Base interactions energy: -319.714 where: short stacking energy: -150.436 Base-Backbone interact. energy: -0.004 local terms energy: -143.977819 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -425.772982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.772982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.772982 (E_RNA) where: Base-Base interactions energy: -286.094 where: short stacking energy: -123.082 Base-Backbone interact. energy: -0.440 local terms energy: -139.239233 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -31.363 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: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -431.781670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.781670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.781670 (E_RNA) where: Base-Base interactions energy: -299.097 where: short stacking energy: -141.580 Base-Backbone interact. energy: -0.678 local terms energy: -132.006285 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -385.985416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.985416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.985416 (E_RNA) where: Base-Base interactions energy: -262.216 where: short stacking energy: -114.868 Base-Backbone interact. energy: 0.410 local terms energy: -124.179363 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -394.134793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.134793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.134793 (E_RNA) where: Base-Base interactions energy: -268.569 where: short stacking energy: -111.136 Base-Backbone interact. energy: -0.258 local terms energy: -125.308045 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -28.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -344.300909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.300909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.300909 (E_RNA) where: Base-Base interactions energy: -228.760 where: short stacking energy: -101.484 Base-Backbone interact. energy: -0.227 local terms energy: -115.313945 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -18.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -260.382690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.382690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.382690 (E_RNA) where: Base-Base interactions energy: -173.238 where: short stacking energy: -80.857 Base-Backbone interact. energy: -0.332 local terms energy: -86.812859 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -10.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -197.612517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.612517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.612517 (E_RNA) where: Base-Base interactions energy: -111.946 where: short stacking energy: -52.677 Base-Backbone interact. energy: 1.443 local terms energy: -87.108709 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -3.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -526.621110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.621110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.621110 (E_RNA) where: Base-Base interactions energy: -370.435 where: short stacking energy: -155.940 Base-Backbone interact. energy: -0.546 local terms energy: -155.640631 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -37.128 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: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -495.656959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.656959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.656959 (E_RNA) where: Base-Base interactions energy: -338.776 where: short stacking energy: -153.328 Base-Backbone interact. energy: -0.419 local terms energy: -156.462035 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -42.808 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: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -436.125668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.125668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.125668 (E_RNA) where: Base-Base interactions energy: -294.813 where: short stacking energy: -134.518 Base-Backbone interact. energy: -0.147 local terms energy: -141.165787 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -432.032918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.032918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.032918 (E_RNA) where: Base-Base interactions energy: -293.406 where: short stacking energy: -130.474 Base-Backbone interact. energy: 0.380 local terms energy: -139.006794 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -37.036 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: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -429.884308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.884308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.884308 (E_RNA) where: Base-Base interactions energy: -301.302 where: short stacking energy: -130.429 Base-Backbone interact. energy: -0.209 local terms energy: -128.372774 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -28.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -405.019596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.019596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.019596 (E_RNA) where: Base-Base interactions energy: -279.738 where: short stacking energy: -127.770 Base-Backbone interact. energy: -0.230 local terms energy: -125.051688 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -27.866 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: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -373.011486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.011486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.011486 (E_RNA) where: Base-Base interactions energy: -251.464 where: short stacking energy: -109.132 Base-Backbone interact. energy: -0.309 local terms energy: -121.238565 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -24.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -352.666966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.666966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.666966 (E_RNA) where: Base-Base interactions energy: -244.603 where: short stacking energy: -107.123 Base-Backbone interact. energy: -1.151 local terms energy: -106.912956 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -24.895 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: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -245.984180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.984180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.984180 (E_RNA) where: Base-Base interactions energy: -153.796 where: short stacking energy: -81.857 Base-Backbone interact. energy: -0.509 local terms energy: -91.679972 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -5.383 tors. eta vs tors. theta energy: -15.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -214.181271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.181271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.181271 (E_RNA) where: Base-Base interactions energy: -120.916 where: short stacking energy: -69.400 Base-Backbone interact. energy: -0.447 local terms energy: -92.818694 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -6.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -524.808428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.808428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.808428 (E_RNA) where: Base-Base interactions energy: -366.913 where: short stacking energy: -149.623 Base-Backbone interact. energy: -0.606 local terms energy: -157.288484 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -491.171028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.171028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.171028 (E_RNA) where: Base-Base interactions energy: -334.633 where: short stacking energy: -149.359 Base-Backbone interact. energy: -1.360 local terms energy: -155.178036 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -460.879827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.879827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.879827 (E_RNA) where: Base-Base interactions energy: -312.021 where: short stacking energy: -161.482 Base-Backbone interact. energy: -0.028 local terms energy: -148.831471 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -44.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -446.462420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.462420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.462420 (E_RNA) where: Base-Base interactions energy: -305.127 where: short stacking energy: -128.403 Base-Backbone interact. energy: 0.598 local terms energy: -141.933818 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -32.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -427.034808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.034808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.034808 (E_RNA) where: Base-Base interactions energy: -281.293 where: short stacking energy: -128.366 Base-Backbone interact. energy: -0.900 local terms energy: -144.841762 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -33.308 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: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -379.537929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.537929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.537929 (E_RNA) where: Base-Base interactions energy: -259.976 where: short stacking energy: -118.306 Base-Backbone interact. energy: -0.293 local terms energy: -119.268842 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -22.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -371.509617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.509617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.509617 (E_RNA) where: Base-Base interactions energy: -268.732 where: short stacking energy: -99.345 Base-Backbone interact. energy: 1.169 local terms energy: -103.946803 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -12.762 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -24.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -359.405448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.405448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.405448 (E_RNA) where: Base-Base interactions energy: -239.758 where: short stacking energy: -109.617 Base-Backbone interact. energy: -0.247 local terms energy: -119.400197 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -25.047 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: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -217.596547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.596547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.596547 (E_RNA) where: Base-Base interactions energy: -125.172 where: short stacking energy: -63.883 Base-Backbone interact. energy: 2.029 local terms energy: -94.453032 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -2.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -201.911487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.911487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.911487 (E_RNA) where: Base-Base interactions energy: -106.603 where: short stacking energy: -68.594 Base-Backbone interact. energy: -0.054 local terms energy: -95.254241 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -5.402 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: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -516.739433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.739433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.739433 (E_RNA) where: Base-Base interactions energy: -368.381 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.784 local terms energy: -147.575172 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -18.328 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: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -478.174460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.174460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.174460 (E_RNA) where: Base-Base interactions energy: -321.489 where: short stacking energy: -147.077 Base-Backbone interact. energy: -0.033 local terms energy: -156.652928 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -39.374 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: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -468.713907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.713907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.713907 (E_RNA) where: Base-Base interactions energy: -314.396 where: short stacking energy: -158.532 Base-Backbone interact. energy: -0.709 local terms energy: -153.609650 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -442.706771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.706771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.706771 (E_RNA) where: Base-Base interactions energy: -305.311 where: short stacking energy: -139.686 Base-Backbone interact. energy: -0.184 local terms energy: -137.212495 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -394.467692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.467692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.467692 (E_RNA) where: Base-Base interactions energy: -251.720 where: short stacking energy: -119.401 Base-Backbone interact. energy: -0.618 local terms energy: -142.129836 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -34.380 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: 300 Temperature: 1.150000 Total energy: -422.608316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.608316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.608316 (E_RNA) where: Base-Base interactions energy: -289.713 where: short stacking energy: -117.995 Base-Backbone interact. energy: -0.523 local terms energy: -132.372639 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -27.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -388.829085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.829085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.829085 (E_RNA) where: Base-Base interactions energy: -260.414 where: short stacking energy: -105.487 Base-Backbone interact. energy: 0.091 local terms energy: -128.506166 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -22.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -363.001367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.001367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.001367 (E_RNA) where: Base-Base interactions energy: -232.149 where: short stacking energy: -107.776 Base-Backbone interact. energy: -0.461 local terms energy: -130.391055 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -18.939 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: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -197.534459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.534459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.534459 (E_RNA) where: Base-Base interactions energy: -107.265 where: short stacking energy: -63.112 Base-Backbone interact. energy: -0.324 local terms energy: -89.944953 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -8.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -251.258700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.258700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.258700 (E_RNA) where: Base-Base interactions energy: -143.496 where: short stacking energy: -79.574 Base-Backbone interact. energy: -0.644 local terms energy: -107.118733 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -10.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -513.445472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.445472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.445472 (E_RNA) where: Base-Base interactions energy: -366.624 where: short stacking energy: -152.569 Base-Backbone interact. energy: -1.127 local terms energy: -145.694708 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -43.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -478.117580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.117580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.117580 (E_RNA) where: Base-Base interactions energy: -309.579 where: short stacking energy: -165.367 Base-Backbone interact. energy: -0.599 local terms energy: -167.939571 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -48.441 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: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -475.477100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.477100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.477100 (E_RNA) where: Base-Base interactions energy: -313.702 where: short stacking energy: -147.089 Base-Backbone interact. energy: -0.148 local terms energy: -161.627134 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -43.176 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: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -434.322667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.322667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.322667 (E_RNA) where: Base-Base interactions energy: -290.216 where: short stacking energy: -138.338 Base-Backbone interact. energy: 0.247 local terms energy: -144.353879 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -36.771 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: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -380.813948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.813948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.813948 (E_RNA) where: Base-Base interactions energy: -252.146 where: short stacking energy: -125.420 Base-Backbone interact. energy: -0.203 local terms energy: -128.464780 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -32.653 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: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -421.989379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.989379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.989379 (E_RNA) where: Base-Base interactions energy: -294.026 where: short stacking energy: -128.918 Base-Backbone interact. energy: -0.009 local terms energy: -127.954528 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -396.869111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.869111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.869111 (E_RNA) where: Base-Base interactions energy: -271.492 where: short stacking energy: -108.326 Base-Backbone interact. energy: -0.302 local terms energy: -125.075250 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -23.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -366.103710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.103710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.103710 (E_RNA) where: Base-Base interactions energy: -244.706 where: short stacking energy: -104.083 Base-Backbone interact. energy: -0.554 local terms energy: -120.843692 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -204.159760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.159760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.159760 (E_RNA) where: Base-Base interactions energy: -103.156 where: short stacking energy: -60.916 Base-Backbone interact. energy: -0.889 local terms energy: -100.114733 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -5.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -228.361845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.361845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.361845 (E_RNA) where: Base-Base interactions energy: -140.567 where: short stacking energy: -77.277 Base-Backbone interact. energy: -1.250 local terms energy: -86.544084 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -10.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -472.083285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.083285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.083285 (E_RNA) where: Base-Base interactions energy: -309.902 where: short stacking energy: -157.602 Base-Backbone interact. energy: -0.716 local terms energy: -161.465344 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -509.755580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.755580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.755580 (E_RNA) where: Base-Base interactions energy: -355.839 where: short stacking energy: -145.387 Base-Backbone interact. energy: -0.814 local terms energy: -153.102347 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -477.623172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.623172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.623172 (E_RNA) where: Base-Base interactions energy: -332.251 where: short stacking energy: -147.923 Base-Backbone interact. energy: -0.490 local terms energy: -144.882363 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -441.364214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.364214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.364214 (E_RNA) where: Base-Base interactions energy: -308.602 where: short stacking energy: -130.163 Base-Backbone interact. energy: 2.447 local terms energy: -135.209510 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -28.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -441.925561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.925561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.925561 (E_RNA) where: Base-Base interactions energy: -303.466 where: short stacking energy: -123.796 Base-Backbone interact. energy: -0.394 local terms energy: -138.065634 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -337.341197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.341197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.341197 (E_RNA) where: Base-Base interactions energy: -225.843 where: short stacking energy: -111.472 Base-Backbone interact. energy: 0.252 local terms energy: -111.750161 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -20.932 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: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -400.934864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.934864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.934864 (E_RNA) where: Base-Base interactions energy: -264.325 where: short stacking energy: -129.683 Base-Backbone interact. energy: -0.066 local terms energy: -136.544103 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -392.400948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.400948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.400948 (E_RNA) where: Base-Base interactions energy: -272.208 where: short stacking energy: -114.581 Base-Backbone interact. energy: -1.581 local terms energy: -118.611223 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -24.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -261.456786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.456786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.456786 (E_RNA) where: Base-Base interactions energy: -165.465 where: short stacking energy: -70.817 Base-Backbone interact. energy: -0.396 local terms energy: -95.595902 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -5.199 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: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -205.102885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.102885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.102885 (E_RNA) where: Base-Base interactions energy: -105.931 where: short stacking energy: -60.683 Base-Backbone interact. energy: 1.311 local terms energy: -100.482505 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -6.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -466.440826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.440826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.440826 (E_RNA) where: Base-Base interactions energy: -300.777 where: short stacking energy: -154.826 Base-Backbone interact. energy: -0.161 local terms energy: -165.502283 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -513.336272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.336272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.336272 (E_RNA) where: Base-Base interactions energy: -365.581 where: short stacking energy: -145.222 Base-Backbone interact. energy: -0.961 local terms energy: -146.793855 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -41.350 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: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -491.514229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.514229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.514229 (E_RNA) where: Base-Base interactions energy: -342.973 where: short stacking energy: -145.627 Base-Backbone interact. energy: -0.374 local terms energy: -148.166945 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -444.658925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.658925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.658925 (E_RNA) where: Base-Base interactions energy: -292.673 where: short stacking energy: -130.780 Base-Backbone interact. energy: -0.158 local terms energy: -151.828003 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -33.398 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: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -436.580672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.580672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.580672 (E_RNA) where: Base-Base interactions energy: -294.580 where: short stacking energy: -134.108 Base-Backbone interact. energy: -0.839 local terms energy: -141.160863 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -412.671589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.671589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.671589 (E_RNA) where: Base-Base interactions energy: -279.211 where: short stacking energy: -134.073 Base-Backbone interact. energy: 1.146 local terms energy: -134.607219 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -35.722 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: 303 Temperature: 1.200000 Total energy: -376.838420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.838420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.838420 (E_RNA) where: Base-Base interactions energy: -250.438 where: short stacking energy: -106.985 Base-Backbone interact. energy: 0.757 local terms energy: -127.157153 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -27.526 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: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -382.222183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.222183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.222183 (E_RNA) where: Base-Base interactions energy: -260.872 where: short stacking energy: -113.139 Base-Backbone interact. energy: -1.068 local terms energy: -120.282589 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -32.552 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: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -299.282451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.282451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.282451 (E_RNA) where: Base-Base interactions energy: -192.106 where: short stacking energy: -114.441 Base-Backbone interact. energy: -0.902 local terms energy: -106.274729 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -24.945 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: 303 Temperature: 1.350000 Total energy: -241.273057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.273057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.273057 (E_RNA) where: Base-Base interactions energy: -151.053 where: short stacking energy: -66.569 Base-Backbone interact. energy: -0.587 local terms energy: -89.632960 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -5.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -519.027216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.027216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.027216 (E_RNA) where: Base-Base interactions energy: -373.867 where: short stacking energy: -157.282 Base-Backbone interact. energy: -1.096 local terms energy: -144.064895 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -43.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -474.542880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.542880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.542880 (E_RNA) where: Base-Base interactions energy: -311.736 where: short stacking energy: -164.551 Base-Backbone interact. energy: -0.124 local terms energy: -162.682423 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -47.174 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: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -495.457127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.457127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.457127 (E_RNA) where: Base-Base interactions energy: -340.215 where: short stacking energy: -156.490 Base-Backbone interact. energy: -0.336 local terms energy: -154.905719 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -44.597 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: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -441.760277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.760277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.760277 (E_RNA) where: Base-Base interactions energy: -303.916 where: short stacking energy: -143.252 Base-Backbone interact. energy: -0.102 local terms energy: -137.742078 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -415.292405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.292405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.292405 (E_RNA) where: Base-Base interactions energy: -267.648 where: short stacking energy: -128.811 Base-Backbone interact. energy: -0.036 local terms energy: -147.608241 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -417.390876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.390876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.390876 (E_RNA) where: Base-Base interactions energy: -283.156 where: short stacking energy: -131.266 Base-Backbone interact. energy: -0.997 local terms energy: -133.237717 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -30.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -404.853757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.853757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.853757 (E_RNA) where: Base-Base interactions energy: -282.996 where: short stacking energy: -112.243 Base-Backbone interact. energy: -0.013 local terms energy: -121.844690 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -29.443 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: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -359.272357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.272357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.272357 (E_RNA) where: Base-Base interactions energy: -239.239 where: short stacking energy: -109.212 Base-Backbone interact. energy: -0.268 local terms energy: -119.764827 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -30.489 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: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -349.524722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.524722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.524722 (E_RNA) where: Base-Base interactions energy: -235.014 where: short stacking energy: -91.648 Base-Backbone interact. energy: 1.205 local terms energy: -115.715988 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -13.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -252.219441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.219441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.219441 (E_RNA) where: Base-Base interactions energy: -139.848 where: short stacking energy: -71.572 Base-Backbone interact. energy: -0.163 local terms energy: -112.207971 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -16.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -528.568823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.568823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.568823 (E_RNA) where: Base-Base interactions energy: -372.141 where: short stacking energy: -164.961 Base-Backbone interact. energy: -0.481 local terms energy: -155.947068 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -487.405000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.405000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.405000 (E_RNA) where: Base-Base interactions energy: -332.133 where: short stacking energy: -153.923 Base-Backbone interact. energy: -0.211 local terms energy: -155.060615 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -451.012437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.012437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.012437 (E_RNA) where: Base-Base interactions energy: -292.180 where: short stacking energy: -147.553 Base-Backbone interact. energy: -0.674 local terms energy: -158.158122 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -42.709 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: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -441.543880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.543880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.543880 (E_RNA) where: Base-Base interactions energy: -291.415 where: short stacking energy: -124.732 Base-Backbone interact. energy: -0.185 local terms energy: -149.944200 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -416.866250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.866250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.866250 (E_RNA) where: Base-Base interactions energy: -291.816 where: short stacking energy: -138.182 Base-Backbone interact. energy: 2.777 local terms energy: -127.827300 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -32.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -392.095456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.095456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.095456 (E_RNA) where: Base-Base interactions energy: -265.356 where: short stacking energy: -115.522 Base-Backbone interact. energy: 0.267 local terms energy: -127.006585 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -425.156188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.156188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.156188 (E_RNA) where: Base-Base interactions energy: -289.269 where: short stacking energy: -126.485 Base-Backbone interact. energy: -0.819 local terms energy: -135.067762 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -347.316301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.316301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.316301 (E_RNA) where: Base-Base interactions energy: -227.156 where: short stacking energy: -92.305 Base-Backbone interact. energy: 0.893 local terms energy: -121.052491 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -24.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -292.258980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.258980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.258980 (E_RNA) where: Base-Base interactions energy: -189.414 where: short stacking energy: -83.655 Base-Backbone interact. energy: 2.594 local terms energy: -105.438868 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -5.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -233.348652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.348652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.348652 (E_RNA) where: Base-Base interactions energy: -139.029 where: short stacking energy: -76.833 Base-Backbone interact. energy: 0.737 local terms energy: -95.057129 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -12.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -516.622195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.622195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.622195 (E_RNA) where: Base-Base interactions energy: -360.767 where: short stacking energy: -156.895 Base-Backbone interact. energy: -0.293 local terms energy: -155.562155 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -46.355 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: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -490.967646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.967646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.967646 (E_RNA) where: Base-Base interactions energy: -336.738 where: short stacking energy: -159.150 Base-Backbone interact. energy: -0.176 local terms energy: -154.053746 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -466.854718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.854718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.854718 (E_RNA) where: Base-Base interactions energy: -314.588 where: short stacking energy: -151.128 Base-Backbone interact. energy: -0.310 local terms energy: -151.955812 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -458.067105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.067105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.067105 (E_RNA) where: Base-Base interactions energy: -325.579 where: short stacking energy: -134.134 Base-Backbone interact. energy: -0.591 local terms energy: -131.897202 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -32.757 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: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -419.087497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.087497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.087497 (E_RNA) where: Base-Base interactions energy: -291.201 where: short stacking energy: -134.690 Base-Backbone interact. energy: -0.065 local terms energy: -127.820840 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -360.045602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.045602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.045602 (E_RNA) where: Base-Base interactions energy: -237.271 where: short stacking energy: -103.036 Base-Backbone interact. energy: -0.483 local terms energy: -122.291190 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -26.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -406.002542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.002542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.002542 (E_RNA) where: Base-Base interactions energy: -276.229 where: short stacking energy: -104.259 Base-Backbone interact. energy: -0.023 local terms energy: -129.751032 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -28.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -344.698090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.698090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.698090 (E_RNA) where: Base-Base interactions energy: -238.163 where: short stacking energy: -85.840 Base-Backbone interact. energy: -0.596 local terms energy: -105.939134 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -13.273 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: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -296.041584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.041584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.041584 (E_RNA) where: Base-Base interactions energy: -190.029 where: short stacking energy: -93.746 Base-Backbone interact. energy: -0.661 local terms energy: -105.350913 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -14.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -188.387734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.387734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.387734 (E_RNA) where: Base-Base interactions energy: -99.538 where: short stacking energy: -57.486 Base-Backbone interact. energy: 1.915 local terms energy: -90.765152 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -5.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -517.313491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.313491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.313491 (E_RNA) where: Base-Base interactions energy: -353.157 where: short stacking energy: -148.628 Base-Backbone interact. energy: -1.912 local terms energy: -162.244875 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -494.997444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.997444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.997444 (E_RNA) where: Base-Base interactions energy: -334.842 where: short stacking energy: -145.329 Base-Backbone interact. energy: -0.002 local terms energy: -160.152692 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -42.820 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: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -463.752634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.752634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.752634 (E_RNA) where: Base-Base interactions energy: -313.841 where: short stacking energy: -157.634 Base-Backbone interact. energy: -0.445 local terms energy: -149.466606 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -41.557 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: 307 Temperature: 1.050000 Total energy: -457.722650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.722650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.722650 (E_RNA) where: Base-Base interactions energy: -311.279 where: short stacking energy: -142.429 Base-Backbone interact. energy: -0.737 local terms energy: -145.705869 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -419.270138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.270138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.270138 (E_RNA) where: Base-Base interactions energy: -275.783 where: short stacking energy: -133.520 Base-Backbone interact. energy: -0.949 local terms energy: -142.538088 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -17.840 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: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -393.780010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.780010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.780010 (E_RNA) where: Base-Base interactions energy: -262.203 where: short stacking energy: -115.572 Base-Backbone interact. energy: 1.102 local terms energy: -132.678500 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -23.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -386.944585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.944585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.944585 (E_RNA) where: Base-Base interactions energy: -265.356 where: short stacking energy: -119.775 Base-Backbone interact. energy: 1.557 local terms energy: -123.145944 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -23.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -373.925650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.925650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.925650 (E_RNA) where: Base-Base interactions energy: -259.839 where: short stacking energy: -116.099 Base-Backbone interact. energy: -0.024 local terms energy: -114.061799 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -343.005904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.005904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.005904 (E_RNA) where: Base-Base interactions energy: -236.187 where: short stacking energy: -89.874 Base-Backbone interact. energy: -0.564 local terms energy: -106.254327 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -17.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -220.906644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.906644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.906644 (E_RNA) where: Base-Base interactions energy: -115.895 where: short stacking energy: -64.118 Base-Backbone interact. energy: -0.853 local terms energy: -104.159458 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -1.999 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: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -499.125394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.125394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.125394 (E_RNA) where: Base-Base interactions energy: -342.016 where: short stacking energy: -152.307 Base-Backbone interact. energy: -0.117 local terms energy: -156.991893 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -42.493 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: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -512.465706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.465706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.465706 (E_RNA) where: Base-Base interactions energy: -369.098 where: short stacking energy: -156.096 Base-Backbone interact. energy: -2.123 local terms energy: -141.245126 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -459.954278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.954278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.954278 (E_RNA) where: Base-Base interactions energy: -318.455 where: short stacking energy: -149.951 Base-Backbone interact. energy: -0.288 local terms energy: -141.211436 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -455.187206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.187206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.187206 (E_RNA) where: Base-Base interactions energy: -302.757 where: short stacking energy: -155.008 Base-Backbone interact. energy: 0.152 local terms energy: -152.582679 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -44.032 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: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -423.439465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.439465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.439465 (E_RNA) where: Base-Base interactions energy: -292.298 where: short stacking energy: -131.546 Base-Backbone interact. energy: 1.995 local terms energy: -133.136716 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -18.092 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: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -405.154372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.154372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.154372 (E_RNA) where: Base-Base interactions energy: -262.436 where: short stacking energy: -124.422 Base-Backbone interact. energy: -0.246 local terms energy: -142.472721 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -30.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -373.982443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.982443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.982443 (E_RNA) where: Base-Base interactions energy: -241.868 where: short stacking energy: -103.865 Base-Backbone interact. energy: -1.253 local terms energy: -130.861522 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -18.849 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: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -357.874899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.874899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.874899 (E_RNA) where: Base-Base interactions energy: -237.207 where: short stacking energy: -104.242 Base-Backbone interact. energy: -2.615 local terms energy: -118.052779 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -21.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -314.295279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.295279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.295279 (E_RNA) where: Base-Base interactions energy: -194.272 where: short stacking energy: -89.208 Base-Backbone interact. energy: 0.041 local terms energy: -120.063317 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -24.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -211.502935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.502935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.502935 (E_RNA) where: Base-Base interactions energy: -110.579 where: short stacking energy: -54.129 Base-Backbone interact. energy: -0.133 local terms energy: -100.790942 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -7.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -498.521592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.521592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.521592 (E_RNA) where: Base-Base interactions energy: -339.560 where: short stacking energy: -155.173 Base-Backbone interact. energy: 0.230 local terms energy: -159.191028 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -516.155790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.155790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.155790 (E_RNA) where: Base-Base interactions energy: -367.819 where: short stacking energy: -147.117 Base-Backbone interact. energy: -0.616 local terms energy: -147.720281 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -470.073486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.073486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.073486 (E_RNA) where: Base-Base interactions energy: -326.412 where: short stacking energy: -152.368 Base-Backbone interact. energy: 0.293 local terms energy: -143.953651 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -37.788 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: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -425.906077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.906077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.906077 (E_RNA) where: Base-Base interactions energy: -288.114 where: short stacking energy: -132.098 Base-Backbone interact. energy: 0.302 local terms energy: -138.093269 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -417.188860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.188860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.188860 (E_RNA) where: Base-Base interactions energy: -272.304 where: short stacking energy: -134.782 Base-Backbone interact. energy: -0.119 local terms energy: -144.766140 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -39.092 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: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -385.015417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.015417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.015417 (E_RNA) where: Base-Base interactions energy: -261.897 where: short stacking energy: -114.797 Base-Backbone interact. energy: -0.108 local terms energy: -123.010455 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -25.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -386.585808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.585808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.585808 (E_RNA) where: Base-Base interactions energy: -254.876 where: short stacking energy: -120.372 Base-Backbone interact. energy: -0.245 local terms energy: -131.465396 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -30.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -357.654210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.654210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.654210 (E_RNA) where: Base-Base interactions energy: -239.226 where: short stacking energy: -96.483 Base-Backbone interact. energy: -1.239 local terms energy: -117.189662 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -10.137 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: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -349.580439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.580439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.580439 (E_RNA) where: Base-Base interactions energy: -231.997 where: short stacking energy: -112.930 Base-Backbone interact. energy: 0.407 local terms energy: -117.990582 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -26.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -221.840073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.840073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.840073 (E_RNA) where: Base-Base interactions energy: -135.631 where: short stacking energy: -74.743 Base-Backbone interact. energy: -0.241 local terms energy: -85.967520 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -5.620 tors. eta vs tors. theta energy: -7.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -523.149049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.149049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.149049 (E_RNA) where: Base-Base interactions energy: -369.916 where: short stacking energy: -150.345 Base-Backbone interact. energy: -0.919 local terms energy: -152.313473 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -41.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -492.500003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.500003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.500003 (E_RNA) where: Base-Base interactions energy: -342.531 where: short stacking energy: -152.934 Base-Backbone interact. energy: -0.065 local terms energy: -149.904521 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -453.807376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.807376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.807376 (E_RNA) where: Base-Base interactions energy: -304.891 where: short stacking energy: -146.437 Base-Backbone interact. energy: -0.323 local terms energy: -148.593668 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -441.936308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.936308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.936308 (E_RNA) where: Base-Base interactions energy: -287.306 where: short stacking energy: -137.130 Base-Backbone interact. energy: -0.367 local terms energy: -154.263433 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -35.526 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: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -416.418381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.418381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.418381 (E_RNA) where: Base-Base interactions energy: -276.279 where: short stacking energy: -133.017 Base-Backbone interact. energy: -0.079 local terms energy: -140.060141 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -36.516 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: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -386.551108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.551108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.551108 (E_RNA) where: Base-Base interactions energy: -251.814 where: short stacking energy: -114.725 Base-Backbone interact. energy: -0.170 local terms energy: -134.566496 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -24.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -382.920303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.920303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.920303 (E_RNA) where: Base-Base interactions energy: -248.558 where: short stacking energy: -103.430 Base-Backbone interact. energy: -0.181 local terms energy: -134.180930 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -27.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -375.407918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.407918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.407918 (E_RNA) where: Base-Base interactions energy: -254.197 where: short stacking energy: -107.313 Base-Backbone interact. energy: -0.394 local terms energy: -120.817288 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -316.852192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.852192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.852192 (E_RNA) where: Base-Base interactions energy: -210.640 where: short stacking energy: -81.727 Base-Backbone interact. energy: 1.151 local terms energy: -107.362647 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -13.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -208.371909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.371909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.371909 (E_RNA) where: Base-Base interactions energy: -107.720 where: short stacking energy: -61.435 Base-Backbone interact. energy: -0.192 local terms energy: -100.459562 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -9.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -522.086714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.086714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.086714 (E_RNA) where: Base-Base interactions energy: -362.964 where: short stacking energy: -142.187 Base-Backbone interact. energy: -0.787 local terms energy: -158.334941 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -468.326019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.326019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.326019 (E_RNA) where: Base-Base interactions energy: -314.289 where: short stacking energy: -145.241 Base-Backbone interact. energy: 0.032 local terms energy: -154.069038 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -37.712 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -40.363 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: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -481.725984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.725984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.725984 (E_RNA) where: Base-Base interactions energy: -326.896 where: short stacking energy: -141.032 Base-Backbone interact. energy: -0.240 local terms energy: -154.590055 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -415.601116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.601116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.601116 (E_RNA) where: Base-Base interactions energy: -291.679 where: short stacking energy: -128.987 Base-Backbone interact. energy: -1.495 local terms energy: -122.427116 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -24.854 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: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -417.673096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.673096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.673096 (E_RNA) where: Base-Base interactions energy: -282.099 where: short stacking energy: -139.921 Base-Backbone interact. energy: 0.748 local terms energy: -136.321680 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -381.494982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.494982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.494982 (E_RNA) where: Base-Base interactions energy: -250.231 where: short stacking energy: -112.632 Base-Backbone interact. energy: -0.186 local terms energy: -131.078080 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -29.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -370.775171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.775171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.775171 (E_RNA) where: Base-Base interactions energy: -244.779 where: short stacking energy: -114.728 Base-Backbone interact. energy: -0.119 local terms energy: -125.877725 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -24.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -385.451068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.451068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.451068 (E_RNA) where: Base-Base interactions energy: -273.729 where: short stacking energy: -113.748 Base-Backbone interact. energy: 0.657 local terms energy: -112.379544 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -28.162 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: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -334.331619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.331619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.331619 (E_RNA) where: Base-Base interactions energy: -219.555 where: short stacking energy: -104.748 Base-Backbone interact. energy: -0.764 local terms energy: -114.012359 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -23.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -182.171360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.171360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.171360 (E_RNA) where: Base-Base interactions energy: -100.949 where: short stacking energy: -52.077 Base-Backbone interact. energy: -0.359 local terms energy: -80.863636 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: 0.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -532.398988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.398988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.398988 (E_RNA) where: Base-Base interactions energy: -381.173 where: short stacking energy: -156.373 Base-Backbone interact. energy: -0.475 local terms energy: -150.750957 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -38.747 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: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -465.905813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.905813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.905813 (E_RNA) where: Base-Base interactions energy: -315.757 where: short stacking energy: -142.285 Base-Backbone interact. energy: -0.367 local terms energy: -149.781355 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -476.446742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.446742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.446742 (E_RNA) where: Base-Base interactions energy: -316.186 where: short stacking energy: -143.133 Base-Backbone interact. energy: -0.101 local terms energy: -160.160454 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -20.611 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: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -424.028090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.028090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.028090 (E_RNA) where: Base-Base interactions energy: -285.405 where: short stacking energy: -123.691 Base-Backbone interact. energy: -0.401 local terms energy: -138.221922 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -35.508 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: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -392.653534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.653534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.653534 (E_RNA) where: Base-Base interactions energy: -267.411 where: short stacking energy: -116.297 Base-Backbone interact. energy: -0.210 local terms energy: -125.032406 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -26.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -400.054874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.054874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.054874 (E_RNA) where: Base-Base interactions energy: -255.118 where: short stacking energy: -124.455 Base-Backbone interact. energy: -0.895 local terms energy: -144.042259 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -29.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -371.623740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.623740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.623740 (E_RNA) where: Base-Base interactions energy: -239.464 where: short stacking energy: -109.147 Base-Backbone interact. energy: -0.747 local terms energy: -131.413374 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -23.750 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: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -368.052277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.052277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.052277 (E_RNA) where: Base-Base interactions energy: -262.053 where: short stacking energy: -109.555 Base-Backbone interact. energy: 0.669 local terms energy: -106.668242 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -26.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -311.927141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.927141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.927141 (E_RNA) where: Base-Base interactions energy: -200.480 where: short stacking energy: -93.607 Base-Backbone interact. energy: -0.384 local terms energy: -111.062476 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -11.894 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: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -204.700608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.700608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.700608 (E_RNA) where: Base-Base interactions energy: -105.717 where: short stacking energy: -63.925 Base-Backbone interact. energy: -0.245 local terms energy: -98.738220 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -8.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -521.803720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.803720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.803720 (E_RNA) where: Base-Base interactions energy: -369.814 where: short stacking energy: -151.010 Base-Backbone interact. energy: 0.307 local terms energy: -152.296327 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -484.051386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.051386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.051386 (E_RNA) where: Base-Base interactions energy: -334.199 where: short stacking energy: -144.648 Base-Backbone interact. energy: 2.469 local terms energy: -152.321413 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -38.558 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: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -471.587524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.587524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.587524 (E_RNA) where: Base-Base interactions energy: -310.412 where: short stacking energy: -151.208 Base-Backbone interact. energy: -0.958 local terms energy: -160.217522 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -430.860151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.860151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.860151 (E_RNA) where: Base-Base interactions energy: -298.291 where: short stacking energy: -121.609 Base-Backbone interact. energy: -0.268 local terms energy: -132.301209 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -30.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -419.197183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.197183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.197183 (E_RNA) where: Base-Base interactions energy: -283.494 where: short stacking energy: -130.634 Base-Backbone interact. energy: -1.098 local terms energy: -134.604789 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -404.937372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.937372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.937372 (E_RNA) where: Base-Base interactions energy: -267.577 where: short stacking energy: -121.526 Base-Backbone interact. energy: 1.584 local terms energy: -138.944119 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -29.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -383.207251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.207251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.207251 (E_RNA) where: Base-Base interactions energy: -254.435 where: short stacking energy: -115.304 Base-Backbone interact. energy: -0.041 local terms energy: -128.731631 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -33.125 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: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -348.068221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.068221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.068221 (E_RNA) where: Base-Base interactions energy: -239.167 where: short stacking energy: -97.596 Base-Backbone interact. energy: -0.532 local terms energy: -108.369238 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -21.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -289.919574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.919574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.919574 (E_RNA) where: Base-Base interactions energy: -179.475 where: short stacking energy: -81.723 Base-Backbone interact. energy: -0.605 local terms energy: -109.839577 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -15.259 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: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -207.373929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.373929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.373929 (E_RNA) where: Base-Base interactions energy: -113.526 where: short stacking energy: -55.046 Base-Backbone interact. energy: -0.756 local terms energy: -93.091504 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -9.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -514.686958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.686958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.686958 (E_RNA) where: Base-Base interactions energy: -366.883 where: short stacking energy: -151.546 Base-Backbone interact. energy: -0.727 local terms energy: -147.077408 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -483.266324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.266324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.266324 (E_RNA) where: Base-Base interactions energy: -327.275 where: short stacking energy: -147.295 Base-Backbone interact. energy: -0.092 local terms energy: -155.899255 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -463.513000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.513000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.513000 (E_RNA) where: Base-Base interactions energy: -317.567 where: short stacking energy: -144.538 Base-Backbone interact. energy: 0.967 local terms energy: -146.913394 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -36.502 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: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -441.406552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.406552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.406552 (E_RNA) where: Base-Base interactions energy: -301.079 where: short stacking energy: -118.853 Base-Backbone interact. energy: -0.269 local terms energy: -140.058638 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -31.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -415.661269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.661269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.661269 (E_RNA) where: Base-Base interactions energy: -277.376 where: short stacking energy: -119.106 Base-Backbone interact. energy: -0.780 local terms energy: -137.505859 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -393.732453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.732453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.732453 (E_RNA) where: Base-Base interactions energy: -253.796 where: short stacking energy: -126.988 Base-Backbone interact. energy: -1.373 local terms energy: -138.563845 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -31.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -387.308256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.308256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.308256 (E_RNA) where: Base-Base interactions energy: -259.377 where: short stacking energy: -136.463 Base-Backbone interact. energy: -0.111 local terms energy: -127.820037 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -36.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -351.664192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.664192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.664192 (E_RNA) where: Base-Base interactions energy: -255.866 where: short stacking energy: -108.018 Base-Backbone interact. energy: -0.221 local terms energy: -95.578048 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -22.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -294.758274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.758274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.758274 (E_RNA) where: Base-Base interactions energy: -188.612 where: short stacking energy: -83.629 Base-Backbone interact. energy: -0.157 local terms energy: -105.989343 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -12.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -208.891232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.891232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.891232 (E_RNA) where: Base-Base interactions energy: -119.535 where: short stacking energy: -52.386 Base-Backbone interact. energy: 0.946 local terms energy: -90.302945 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: 2.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -529.917288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.917288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.917288 (E_RNA) where: Base-Base interactions energy: -373.054 where: short stacking energy: -146.692 Base-Backbone interact. energy: -1.681 local terms energy: -155.181984 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -39.491 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: 315 Temperature: 0.950000 Total energy: -483.946081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.946081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.946081 (E_RNA) where: Base-Base interactions energy: -331.838 where: short stacking energy: -143.359 Base-Backbone interact. energy: -0.266 local terms energy: -151.841502 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -34.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -466.297815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.297815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.297815 (E_RNA) where: Base-Base interactions energy: -319.407 where: short stacking energy: -151.917 Base-Backbone interact. energy: -0.264 local terms energy: -146.626271 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -437.682962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.682962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.682962 (E_RNA) where: Base-Base interactions energy: -298.766 where: short stacking energy: -131.170 Base-Backbone interact. energy: -0.720 local terms energy: -138.196830 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -27.504 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: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -404.232554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.232554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.232554 (E_RNA) where: Base-Base interactions energy: -263.308 where: short stacking energy: -112.234 Base-Backbone interact. energy: -0.699 local terms energy: -140.225141 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -389.327602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.327602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.327602 (E_RNA) where: Base-Base interactions energy: -263.701 where: short stacking energy: -111.188 Base-Backbone interact. energy: -0.311 local terms energy: -125.316010 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -19.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -344.633302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.633302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.633302 (E_RNA) where: Base-Base interactions energy: -234.262 where: short stacking energy: -102.322 Base-Backbone interact. energy: 1.115 local terms energy: -111.486329 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -17.336 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: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -379.576208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.576208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.576208 (E_RNA) where: Base-Base interactions energy: -266.235 where: short stacking energy: -117.859 Base-Backbone interact. energy: 1.203 local terms energy: -114.544337 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -31.887 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: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -243.781233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.781233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.781233 (E_RNA) where: Base-Base interactions energy: -148.920 where: short stacking energy: -65.648 Base-Backbone interact. energy: -0.153 local terms energy: -94.708556 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -12.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -188.198864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.198864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.198864 (E_RNA) where: Base-Base interactions energy: -93.555 where: short stacking energy: -53.047 Base-Backbone interact. energy: -0.289 local terms energy: -94.354381 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -4.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -537.053259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.053259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.053259 (E_RNA) where: Base-Base interactions energy: -379.471 where: short stacking energy: -155.416 Base-Backbone interact. energy: 1.166 local terms energy: -158.748022 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -41.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -489.958408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.958408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.958408 (E_RNA) where: Base-Base interactions energy: -339.326 where: short stacking energy: -149.430 Base-Backbone interact. energy: 0.175 local terms energy: -150.808221 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -442.660030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.660030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.660030 (E_RNA) where: Base-Base interactions energy: -299.893 where: short stacking energy: -117.728 Base-Backbone interact. energy: -0.323 local terms energy: -142.443705 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -26.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -447.344775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.344775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.344775 (E_RNA) where: Base-Base interactions energy: -306.769 where: short stacking energy: -144.465 Base-Backbone interact. energy: -0.386 local terms energy: -140.189800 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -400.694383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.694383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.694383 (E_RNA) where: Base-Base interactions energy: -272.657 where: short stacking energy: -132.016 Base-Backbone interact. energy: -0.278 local terms energy: -127.759884 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -34.038 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: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -368.375999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.375999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.375999 (E_RNA) where: Base-Base interactions energy: -245.595 where: short stacking energy: -107.922 Base-Backbone interact. energy: -0.518 local terms energy: -122.263675 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -13.280 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: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -368.161638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.161638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.161638 (E_RNA) where: Base-Base interactions energy: -240.971 where: short stacking energy: -99.231 Base-Backbone interact. energy: -0.346 local terms energy: -126.844776 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -22.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -374.957451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.957451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.957451 (E_RNA) where: Base-Base interactions energy: -252.903 where: short stacking energy: -105.942 Base-Backbone interact. energy: -0.401 local terms energy: -121.653570 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -25.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -214.595630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.595630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.595630 (E_RNA) where: Base-Base interactions energy: -118.346 where: short stacking energy: -66.808 Base-Backbone interact. energy: -1.229 local terms energy: -95.020830 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -12.863 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: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -187.467223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.467223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.467223 (E_RNA) where: Base-Base interactions energy: -100.074 where: short stacking energy: -57.229 Base-Backbone interact. energy: -0.173 local terms energy: -87.220771 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -1.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -535.191109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.191109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.191109 (E_RNA) where: Base-Base interactions energy: -372.150 where: short stacking energy: -153.828 Base-Backbone interact. energy: -0.906 local terms energy: -162.134816 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -42.811 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: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -492.940640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.940640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.940640 (E_RNA) where: Base-Base interactions energy: -346.169 where: short stacking energy: -146.805 Base-Backbone interact. energy: -0.057 local terms energy: -146.715532 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -454.548011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.548011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.548011 (E_RNA) where: Base-Base interactions energy: -310.715 where: short stacking energy: -135.888 Base-Backbone interact. energy: -0.368 local terms energy: -143.465752 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -29.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -428.811919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.811919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.811919 (E_RNA) where: Base-Base interactions energy: -287.172 where: short stacking energy: -127.776 Base-Backbone interact. energy: -0.246 local terms energy: -141.393850 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -32.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -446.635196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.635196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.635196 (E_RNA) where: Base-Base interactions energy: -308.443 where: short stacking energy: -137.528 Base-Backbone interact. energy: -0.579 local terms energy: -137.613155 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -31.786 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: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -368.657426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.657426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.657426 (E_RNA) where: Base-Base interactions energy: -246.705 where: short stacking energy: -110.441 Base-Backbone interact. energy: 1.747 local terms energy: -123.700169 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -20.735 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: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -385.606202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.606202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.606202 (E_RNA) where: Base-Base interactions energy: -260.369 where: short stacking energy: -105.590 Base-Backbone interact. energy: -1.222 local terms energy: -124.015554 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -25.535 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: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -381.606433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.606433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.606433 (E_RNA) where: Base-Base interactions energy: -246.978 where: short stacking energy: -112.636 Base-Backbone interact. energy: 0.376 local terms energy: -135.004163 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -32.032 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: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -218.984371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.984371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.984371 (E_RNA) where: Base-Base interactions energy: -123.203 where: short stacking energy: -69.368 Base-Backbone interact. energy: 0.034 local terms energy: -95.815219 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -10.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -212.579487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.579487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.579487 (E_RNA) where: Base-Base interactions energy: -119.100 where: short stacking energy: -68.024 Base-Backbone interact. energy: -0.369 local terms energy: -93.110444 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -11.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -534.819348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.819348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.819348 (E_RNA) where: Base-Base interactions energy: -374.747 where: short stacking energy: -156.847 Base-Backbone interact. energy: 0.643 local terms energy: -160.714967 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -484.545263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.545263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.545263 (E_RNA) where: Base-Base interactions energy: -331.931 where: short stacking energy: -142.657 Base-Backbone interact. energy: -0.499 local terms energy: -152.115070 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -445.336437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.336437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.336437 (E_RNA) where: Base-Base interactions energy: -304.619 where: short stacking energy: -122.982 Base-Backbone interact. energy: -0.730 local terms energy: -139.987894 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -20.654 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: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -434.913384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.913384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.913384 (E_RNA) where: Base-Base interactions energy: -282.273 where: short stacking energy: -146.911 Base-Backbone interact. energy: -0.090 local terms energy: -152.549955 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -41.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -389.584503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.584503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.584503 (E_RNA) where: Base-Base interactions energy: -264.165 where: short stacking energy: -121.578 Base-Backbone interact. energy: -0.361 local terms energy: -125.059013 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -18.260 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: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -390.627441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.627441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.627441 (E_RNA) where: Base-Base interactions energy: -260.103 where: short stacking energy: -119.477 Base-Backbone interact. energy: -0.146 local terms energy: -130.378712 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -27.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -377.174150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.174150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.174150 (E_RNA) where: Base-Base interactions energy: -247.722 where: short stacking energy: -104.324 Base-Backbone interact. energy: -0.260 local terms energy: -129.192146 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -23.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -392.602673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.602673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.602673 (E_RNA) where: Base-Base interactions energy: -258.421 where: short stacking energy: -133.108 Base-Backbone interact. energy: -0.140 local terms energy: -134.042340 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -227.748291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.748291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.748291 (E_RNA) where: Base-Base interactions energy: -115.205 where: short stacking energy: -67.266 Base-Backbone interact. energy: -0.541 local terms energy: -112.001512 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -8.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -196.823818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.823818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.823818 (E_RNA) where: Base-Base interactions energy: -109.753 where: short stacking energy: -45.275 Base-Backbone interact. energy: -0.490 local terms energy: -86.580685 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -6.600 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -5.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -535.244693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.244693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.244693 (E_RNA) where: Base-Base interactions energy: -391.662 where: short stacking energy: -160.687 Base-Backbone interact. energy: -0.515 local terms energy: -143.067317 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -41.706 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: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -487.232420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.232420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.232420 (E_RNA) where: Base-Base interactions energy: -331.442 where: short stacking energy: -147.275 Base-Backbone interact. energy: 1.441 local terms energy: -157.231433 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -40.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -436.108135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.108135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.108135 (E_RNA) where: Base-Base interactions energy: -301.675 where: short stacking energy: -116.663 Base-Backbone interact. energy: -0.191 local terms energy: -134.242612 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -26.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -401.952129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.952129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.952129 (E_RNA) where: Base-Base interactions energy: -268.980 where: short stacking energy: -132.769 Base-Backbone interact. energy: 0.330 local terms energy: -133.302369 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -23.288 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: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -425.977435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.977435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.977435 (E_RNA) where: Base-Base interactions energy: -283.537 where: short stacking energy: -138.620 Base-Backbone interact. energy: -0.533 local terms energy: -141.907640 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -400.048237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.048237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.048237 (E_RNA) where: Base-Base interactions energy: -278.055 where: short stacking energy: -118.915 Base-Backbone interact. energy: 0.319 local terms energy: -122.312228 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -24.901 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: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -418.262725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.262725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.262725 (E_RNA) where: Base-Base interactions energy: -302.716 where: short stacking energy: -117.288 Base-Backbone interact. energy: -0.574 local terms energy: -114.973121 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -17.695 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: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -355.399750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.399750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.399750 (E_RNA) where: Base-Base interactions energy: -250.799 where: short stacking energy: -118.239 Base-Backbone interact. energy: -0.110 local terms energy: -104.490928 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -25.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -216.476852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.476852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.476852 (E_RNA) where: Base-Base interactions energy: -118.254 where: short stacking energy: -78.907 Base-Backbone interact. energy: -0.746 local terms energy: -97.476906 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -6.622 tors. eta vs tors. theta energy: -15.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -210.128384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.128384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.128384 (E_RNA) where: Base-Base interactions energy: -107.509 where: short stacking energy: -68.983 Base-Backbone interact. energy: -0.045 local terms energy: -102.574133 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -13.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -525.800415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.800415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.800415 (E_RNA) where: Base-Base interactions energy: -364.734 where: short stacking energy: -149.402 Base-Backbone interact. energy: -0.814 local terms energy: -160.252536 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -41.673 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: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -482.785246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.785246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.785246 (E_RNA) where: Base-Base interactions energy: -333.778 where: short stacking energy: -149.534 Base-Backbone interact. energy: -0.196 local terms energy: -148.810485 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -444.096970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.096970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.096970 (E_RNA) where: Base-Base interactions energy: -302.706 where: short stacking energy: -145.355 Base-Backbone interact. energy: -0.118 local terms energy: -141.272301 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -35.577 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: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -407.748311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.748311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.748311 (E_RNA) where: Base-Base interactions energy: -273.566 where: short stacking energy: -128.289 Base-Backbone interact. energy: -0.242 local terms energy: -133.940724 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -30.296 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: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -442.100225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.100225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.100225 (E_RNA) where: Base-Base interactions energy: -291.174 where: short stacking energy: -140.176 Base-Backbone interact. energy: -0.145 local terms energy: -150.781117 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -390.848643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.848643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.848643 (E_RNA) where: Base-Base interactions energy: -258.728 where: short stacking energy: -112.315 Base-Backbone interact. energy: -0.435 local terms energy: -131.685857 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -27.075 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: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -416.829538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.829538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.829538 (E_RNA) where: Base-Base interactions energy: -283.890 where: short stacking energy: -125.701 Base-Backbone interact. energy: -0.078 local terms energy: -132.862111 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -30.246 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: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -368.605327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.605327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.605327 (E_RNA) where: Base-Base interactions energy: -244.392 where: short stacking energy: -124.520 Base-Backbone interact. energy: -0.187 local terms energy: -124.025967 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -32.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -281.213273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.213273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.213273 (E_RNA) where: Base-Base interactions energy: -178.407 where: short stacking energy: -76.132 Base-Backbone interact. energy: 1.534 local terms energy: -104.340154 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -11.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -199.620220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.620220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.620220 (E_RNA) where: Base-Base interactions energy: -104.006 where: short stacking energy: -52.594 Base-Backbone interact. energy: 1.027 local terms energy: -96.641445 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -3.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -520.316264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.316264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.316264 (E_RNA) where: Base-Base interactions energy: -363.304 where: short stacking energy: -156.035 Base-Backbone interact. energy: -0.713 local terms energy: -156.299254 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -478.586819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.586819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.586819 (E_RNA) where: Base-Base interactions energy: -324.779 where: short stacking energy: -151.121 Base-Backbone interact. energy: -0.085 local terms energy: -153.722347 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -34.312 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: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -470.626090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.626090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.626090 (E_RNA) where: Base-Base interactions energy: -317.378 where: short stacking energy: -136.348 Base-Backbone interact. energy: -0.307 local terms energy: -152.940435 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -31.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -438.226409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.226409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.226409 (E_RNA) where: Base-Base interactions energy: -281.419 where: short stacking energy: -136.005 Base-Backbone interact. energy: -0.874 local terms energy: -155.933295 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -22.587 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: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -392.980068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.980068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.980068 (E_RNA) where: Base-Base interactions energy: -258.612 where: short stacking energy: -114.259 Base-Backbone interact. energy: -0.601 local terms energy: -133.766546 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -27.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -424.313803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.313803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.313803 (E_RNA) where: Base-Base interactions energy: -280.295 where: short stacking energy: -119.184 Base-Backbone interact. energy: -0.079 local terms energy: -143.940332 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -29.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -385.453706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.453706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.453706 (E_RNA) where: Base-Base interactions energy: -258.950 where: short stacking energy: -122.588 Base-Backbone interact. energy: -0.880 local terms energy: -125.624380 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -292.710259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.710259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.710259 (E_RNA) where: Base-Base interactions energy: -180.806 where: short stacking energy: -76.072 Base-Backbone interact. energy: -0.806 local terms energy: -111.099044 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -12.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -356.819116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.819116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.819116 (E_RNA) where: Base-Base interactions energy: -242.785 where: short stacking energy: -115.845 Base-Backbone interact. energy: 1.609 local terms energy: -115.643090 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -30.522 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: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -220.406858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.406858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.406858 (E_RNA) where: Base-Base interactions energy: -129.351 where: short stacking energy: -58.633 Base-Backbone interact. energy: -0.364 local terms energy: -90.691877 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -1.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -526.616569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.616569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.616569 (E_RNA) where: Base-Base interactions energy: -376.081 where: short stacking energy: -147.588 Base-Backbone interact. energy: 1.683 local terms energy: -152.217978 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -42.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -471.009513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.009513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.009513 (E_RNA) where: Base-Base interactions energy: -322.053 where: short stacking energy: -148.609 Base-Backbone interact. energy: 2.782 local terms energy: -151.738197 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -450.905337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.905337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.905337 (E_RNA) where: Base-Base interactions energy: -301.154 where: short stacking energy: -149.784 Base-Backbone interact. energy: -0.816 local terms energy: -148.935133 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -472.209506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.209506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.209506 (E_RNA) where: Base-Base interactions energy: -321.732 where: short stacking energy: -138.967 Base-Backbone interact. energy: 2.691 local terms energy: -153.168705 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -36.564 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: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -432.522901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.522901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.522901 (E_RNA) where: Base-Base interactions energy: -298.272 where: short stacking energy: -125.931 Base-Backbone interact. energy: 0.335 local terms energy: -134.586254 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -32.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -391.900501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.900501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.900501 (E_RNA) where: Base-Base interactions energy: -254.702 where: short stacking energy: -120.643 Base-Backbone interact. energy: 1.415 local terms energy: -138.613403 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -332.218973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.218973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.218973 (E_RNA) where: Base-Base interactions energy: -212.860 where: short stacking energy: -97.822 Base-Backbone interact. energy: -0.745 local terms energy: -118.614159 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -24.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -369.023095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.023095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.023095 (E_RNA) where: Base-Base interactions energy: -249.250 where: short stacking energy: -108.551 Base-Backbone interact. energy: -0.634 local terms energy: -119.139336 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -25.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -340.847821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.847821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.847821 (E_RNA) where: Base-Base interactions energy: -221.198 where: short stacking energy: -98.102 Base-Backbone interact. energy: -0.710 local terms energy: -118.939210 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -31.600 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: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -228.690151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.690151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.690151 (E_RNA) where: Base-Base interactions energy: -127.100 where: short stacking energy: -63.722 Base-Backbone interact. energy: -0.417 local terms energy: -101.172980 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -8.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -523.366872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.366872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.366872 (E_RNA) where: Base-Base interactions energy: -378.158 where: short stacking energy: -148.845 Base-Backbone interact. energy: -0.503 local terms energy: -144.705987 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -44.302 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: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -477.003667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.003667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.003667 (E_RNA) where: Base-Base interactions energy: -323.217 where: short stacking energy: -142.665 Base-Backbone interact. energy: 0.123 local terms energy: -153.909877 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -461.863818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.863818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.863818 (E_RNA) where: Base-Base interactions energy: -301.097 where: short stacking energy: -155.319 Base-Backbone interact. energy: -0.797 local terms energy: -159.969975 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -465.158973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.158973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.158973 (E_RNA) where: Base-Base interactions energy: -308.927 where: short stacking energy: -136.644 Base-Backbone interact. energy: -0.538 local terms energy: -155.694317 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -474.886235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.886235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.886235 (E_RNA) where: Base-Base interactions energy: -325.779 where: short stacking energy: -141.603 Base-Backbone interact. energy: 1.360 local terms energy: -150.467547 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -40.229 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: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -397.721697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.721697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.721697 (E_RNA) where: Base-Base interactions energy: -269.759 where: short stacking energy: -123.606 Base-Backbone interact. energy: -1.119 local terms energy: -126.843400 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -30.543 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: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -303.746597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.746597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.746597 (E_RNA) where: Base-Base interactions energy: -187.864 where: short stacking energy: -92.441 Base-Backbone interact. energy: 0.705 local terms energy: -116.587179 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -21.089 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: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -321.789751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.789751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.789751 (E_RNA) where: Base-Base interactions energy: -225.496 where: short stacking energy: -88.895 Base-Backbone interact. energy: 1.643 local terms energy: -97.935923 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -10.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -343.955787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.955787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.955787 (E_RNA) where: Base-Base interactions energy: -225.333 where: short stacking energy: -115.407 Base-Backbone interact. energy: 0.103 local terms energy: -118.726471 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -19.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -218.181905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.181905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.181905 (E_RNA) where: Base-Base interactions energy: -128.807 where: short stacking energy: -56.752 Base-Backbone interact. energy: 0.280 local terms energy: -89.654825 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -1.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -527.014195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.014195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.014195 (E_RNA) where: Base-Base interactions energy: -373.421 where: short stacking energy: -153.177 Base-Backbone interact. energy: -0.945 local terms energy: -152.647987 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -471.868497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.868497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.868497 (E_RNA) where: Base-Base interactions energy: -326.904 where: short stacking energy: -136.663 Base-Backbone interact. energy: -0.458 local terms energy: -144.506832 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -37.075 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: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -470.932616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.932616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.932616 (E_RNA) where: Base-Base interactions energy: -320.864 where: short stacking energy: -138.459 Base-Backbone interact. energy: -0.789 local terms energy: -149.280039 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -40.154 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: 324 Temperature: 1.050000 Total energy: -441.575720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.575720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.575720 (E_RNA) where: Base-Base interactions energy: -288.089 where: short stacking energy: -147.666 Base-Backbone interact. energy: -0.249 local terms energy: -153.238044 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -37.546 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -41.452 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: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -413.558689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.558689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.558689 (E_RNA) where: Base-Base interactions energy: -278.894 where: short stacking energy: -131.271 Base-Backbone interact. energy: -0.455 local terms energy: -134.209711 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -420.452975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.452975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.452975 (E_RNA) where: Base-Base interactions energy: -284.381 where: short stacking energy: -129.026 Base-Backbone interact. energy: 1.487 local terms energy: -137.559169 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -356.742058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.742058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.742058 (E_RNA) where: Base-Base interactions energy: -242.400 where: short stacking energy: -106.647 Base-Backbone interact. energy: 2.149 local terms energy: -116.490906 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -23.974 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: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -295.708334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.708334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.708334 (E_RNA) where: Base-Base interactions energy: -184.884 where: short stacking energy: -69.984 Base-Backbone interact. energy: -0.231 local terms energy: -110.592761 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -10.597 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: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -363.164883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.164883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.164883 (E_RNA) where: Base-Base interactions energy: -235.081 where: short stacking energy: -105.080 Base-Backbone interact. energy: -0.111 local terms energy: -127.972853 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -26.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -221.333754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.333754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.333754 (E_RNA) where: Base-Base interactions energy: -120.144 where: short stacking energy: -61.948 Base-Backbone interact. energy: 0.637 local terms energy: -101.827137 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -5.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -520.852419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.852419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.852419 (E_RNA) where: Base-Base interactions energy: -370.313 where: short stacking energy: -150.233 Base-Backbone interact. energy: 0.242 local terms energy: -150.781328 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -467.951326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.951326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.951326 (E_RNA) where: Base-Base interactions energy: -313.325 where: short stacking energy: -134.335 Base-Backbone interact. energy: -0.033 local terms energy: -154.593615 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -39.601 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: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -477.295045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.295045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.295045 (E_RNA) where: Base-Base interactions energy: -327.173 where: short stacking energy: -135.371 Base-Backbone interact. energy: -0.070 local terms energy: -150.052361 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -432.764905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.764905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.764905 (E_RNA) where: Base-Base interactions energy: -298.762 where: short stacking energy: -147.886 Base-Backbone interact. energy: 0.883 local terms energy: -134.885854 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -17.402 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: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -406.612102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.612102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.612102 (E_RNA) where: Base-Base interactions energy: -280.578 where: short stacking energy: -145.351 Base-Backbone interact. energy: -0.261 local terms energy: -125.772715 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -429.114631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.114631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.114631 (E_RNA) where: Base-Base interactions energy: -291.219 where: short stacking energy: -126.519 Base-Backbone interact. energy: -0.499 local terms energy: -137.396504 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -382.396040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.396040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.396040 (E_RNA) where: Base-Base interactions energy: -261.809 where: short stacking energy: -118.160 Base-Backbone interact. energy: -0.716 local terms energy: -119.871272 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -27.858 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: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -349.346062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.346062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.346062 (E_RNA) where: Base-Base interactions energy: -241.620 where: short stacking energy: -112.471 Base-Backbone interact. energy: -0.234 local terms energy: -107.491541 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -32.545 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: 325 Temperature: 1.300000 Total energy: -300.440086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.440086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.440086 (E_RNA) where: Base-Base interactions energy: -204.179 where: short stacking energy: -100.066 Base-Backbone interact. energy: 0.201 local terms energy: -96.461393 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -12.534 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: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -181.942650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.942650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.942650 (E_RNA) where: Base-Base interactions energy: -101.086 where: short stacking energy: -47.586 Base-Backbone interact. energy: 0.386 local terms energy: -81.242298 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: 2.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -522.815887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.815887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.815887 (E_RNA) where: Base-Base interactions energy: -368.409 where: short stacking energy: -147.298 Base-Backbone interact. energy: -0.839 local terms energy: -153.567460 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -481.990242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.990242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.990242 (E_RNA) where: Base-Base interactions energy: -325.413 where: short stacking energy: -154.803 Base-Backbone interact. energy: -1.524 local terms energy: -155.054015 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -38.179 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: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -459.325251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.325251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.325251 (E_RNA) where: Base-Base interactions energy: -322.929 where: short stacking energy: -137.078 Base-Backbone interact. energy: -0.737 local terms energy: -135.658366 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -29.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -426.092098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.092098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.092098 (E_RNA) where: Base-Base interactions energy: -275.245 where: short stacking energy: -142.528 Base-Backbone interact. energy: -0.450 local terms energy: -150.396999 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -432.901972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.901972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.901972 (E_RNA) where: Base-Base interactions energy: -294.350 where: short stacking energy: -125.487 Base-Backbone interact. energy: -1.071 local terms energy: -137.481075 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -384.153555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.153555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.153555 (E_RNA) where: Base-Base interactions energy: -257.393 where: short stacking energy: -122.418 Base-Backbone interact. energy: -0.744 local terms energy: -126.017086 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -27.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -394.617330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.617330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.617330 (E_RNA) where: Base-Base interactions energy: -258.477 where: short stacking energy: -111.944 Base-Backbone interact. energy: 0.797 local terms energy: -136.937192 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -33.531 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: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -342.080432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.080432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.080432 (E_RNA) where: Base-Base interactions energy: -237.895 where: short stacking energy: -96.727 Base-Backbone interact. energy: -0.252 local terms energy: -103.933412 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -19.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -323.172364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.172364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.172364 (E_RNA) where: Base-Base interactions energy: -205.279 where: short stacking energy: -80.086 Base-Backbone interact. energy: 0.106 local terms energy: -117.999731 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -19.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -188.276839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.276839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.276839 (E_RNA) where: Base-Base interactions energy: -103.361 where: short stacking energy: -47.193 Base-Backbone interact. energy: -0.416 local terms energy: -84.499029 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: 7.353 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: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -527.294219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.294219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.294219 (E_RNA) where: Base-Base interactions energy: -374.591 where: short stacking energy: -153.712 Base-Backbone interact. energy: 1.745 local terms energy: -154.448175 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -472.353358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.353358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.353358 (E_RNA) where: Base-Base interactions energy: -329.092 where: short stacking energy: -145.459 Base-Backbone interact. energy: 0.655 local terms energy: -143.915756 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -33.290 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: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -448.793132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.793132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.793132 (E_RNA) where: Base-Base interactions energy: -304.489 where: short stacking energy: -138.911 Base-Backbone interact. energy: -0.083 local terms energy: -144.221123 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -37.430 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: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -428.125233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.125233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.125233 (E_RNA) where: Base-Base interactions energy: -294.086 where: short stacking energy: -151.296 Base-Backbone interact. energy: -0.770 local terms energy: -133.269620 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -428.341238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.341238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.341238 (E_RNA) where: Base-Base interactions energy: -290.793 where: short stacking energy: -134.786 Base-Backbone interact. energy: 0.342 local terms energy: -137.889862 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -408.875715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.875715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.875715 (E_RNA) where: Base-Base interactions energy: -273.498 where: short stacking energy: -140.866 Base-Backbone interact. energy: -0.033 local terms energy: -135.344710 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -360.318712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.318712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.318712 (E_RNA) where: Base-Base interactions energy: -248.777 where: short stacking energy: -96.948 Base-Backbone interact. energy: -0.366 local terms energy: -111.176153 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -22.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -295.958751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.958751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.958751 (E_RNA) where: Base-Base interactions energy: -190.685 where: short stacking energy: -89.960 Base-Backbone interact. energy: -0.729 local terms energy: -104.544523 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -14.029 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: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -308.877537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.877537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.877537 (E_RNA) where: Base-Base interactions energy: -207.788 where: short stacking energy: -87.800 Base-Backbone interact. energy: -0.535 local terms energy: -100.554247 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -15.747 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: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -151.537451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.537451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.537451 (E_RNA) where: Base-Base interactions energy: -67.377 where: short stacking energy: -50.308 Base-Backbone interact. energy: 1.421 local terms energy: -85.581510 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -3.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -523.875230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.875230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.875230 (E_RNA) where: Base-Base interactions energy: -377.002 where: short stacking energy: -145.629 Base-Backbone interact. energy: -0.806 local terms energy: -146.067544 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -475.132815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.132815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.132815 (E_RNA) where: Base-Base interactions energy: -325.300 where: short stacking energy: -156.062 Base-Backbone interact. energy: -0.625 local terms energy: -149.207610 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -467.596589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.596589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.596589 (E_RNA) where: Base-Base interactions energy: -314.911 where: short stacking energy: -164.328 Base-Backbone interact. energy: 0.031 local terms energy: -152.716284 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -43.969 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: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -446.031665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.031665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.031665 (E_RNA) where: Base-Base interactions energy: -298.040 where: short stacking energy: -134.895 Base-Backbone interact. energy: -0.370 local terms energy: -147.621725 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -35.861 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: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -448.588212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.588212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.588212 (E_RNA) where: Base-Base interactions energy: -296.063 where: short stacking energy: -124.245 Base-Backbone interact. energy: -0.252 local terms energy: -152.274034 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -420.097979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.097979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.097979 (E_RNA) where: Base-Base interactions energy: -274.446 where: short stacking energy: -139.835 Base-Backbone interact. energy: -1.105 local terms energy: -144.547231 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -365.980212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.980212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.980212 (E_RNA) where: Base-Base interactions energy: -250.313 where: short stacking energy: -107.291 Base-Backbone interact. energy: -1.389 local terms energy: -114.278517 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -23.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -298.537952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.537952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.537952 (E_RNA) where: Base-Base interactions energy: -185.230 where: short stacking energy: -86.198 Base-Backbone interact. energy: -0.161 local terms energy: -113.146974 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -19.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -282.021441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.021441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.021441 (E_RNA) where: Base-Base interactions energy: -176.071 where: short stacking energy: -83.178 Base-Backbone interact. energy: 1.987 local terms energy: -107.937081 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -14.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -144.177598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.177598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.177598 (E_RNA) where: Base-Base interactions energy: -61.219 where: short stacking energy: -46.702 Base-Backbone interact. energy: 3.589 local terms energy: -86.547682 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -1.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -528.431416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.431416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.431416 (E_RNA) where: Base-Base interactions energy: -383.175 where: short stacking energy: -144.676 Base-Backbone interact. energy: 0.227 local terms energy: -145.483441 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -468.029642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.029642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.029642 (E_RNA) where: Base-Base interactions energy: -303.199 where: short stacking energy: -159.275 Base-Backbone interact. energy: -0.100 local terms energy: -164.731163 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -458.040237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.040237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.040237 (E_RNA) where: Base-Base interactions energy: -313.779 where: short stacking energy: -142.548 Base-Backbone interact. energy: 0.478 local terms energy: -144.739093 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -38.606 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: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -458.684324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.684324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.684324 (E_RNA) where: Base-Base interactions energy: -299.264 where: short stacking energy: -132.513 Base-Backbone interact. energy: -0.154 local terms energy: -159.266800 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -40.514 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: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -433.556286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.556286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.556286 (E_RNA) where: Base-Base interactions energy: -295.354 where: short stacking energy: -129.172 Base-Backbone interact. energy: -0.120 local terms energy: -138.082886 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -33.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -421.861805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.861805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.861805 (E_RNA) where: Base-Base interactions energy: -285.687 where: short stacking energy: -131.821 Base-Backbone interact. energy: -0.418 local terms energy: -135.757469 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -36.286 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: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -375.143426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.143426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.143426 (E_RNA) where: Base-Base interactions energy: -241.124 where: short stacking energy: -107.899 Base-Backbone interact. energy: -0.368 local terms energy: -133.651771 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -302.089061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.089061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.089061 (E_RNA) where: Base-Base interactions energy: -190.076 where: short stacking energy: -85.552 Base-Backbone interact. energy: -0.527 local terms energy: -111.486415 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -15.929 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: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -270.612047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.612047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.612047 (E_RNA) where: Base-Base interactions energy: -173.704 where: short stacking energy: -83.677 Base-Backbone interact. energy: 0.020 local terms energy: -96.928068 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -8.106 tors. eta vs tors. theta energy: -7.515 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: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -148.643782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.643782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.643782 (E_RNA) where: Base-Base interactions energy: -62.568 where: short stacking energy: -62.371 Base-Backbone interact. energy: -0.137 local terms energy: -85.938615 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -11.423 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -11.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -525.654309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.654309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.654309 (E_RNA) where: Base-Base interactions energy: -368.835 where: short stacking energy: -153.553 Base-Backbone interact. energy: -1.445 local terms energy: -155.374310 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -465.735196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.735196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.735196 (E_RNA) where: Base-Base interactions energy: -312.185 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.137 local terms energy: -153.412961 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -42.560 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: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -451.729029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.729029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.729029 (E_RNA) where: Base-Base interactions energy: -310.437 where: short stacking energy: -130.850 Base-Backbone interact. energy: -0.199 local terms energy: -141.093339 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -439.990707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.990707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.990707 (E_RNA) where: Base-Base interactions energy: -298.688 where: short stacking energy: -137.949 Base-Backbone interact. energy: -0.384 local terms energy: -140.918443 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -19.393 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: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -427.883881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.883881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.883881 (E_RNA) where: Base-Base interactions energy: -301.159 where: short stacking energy: -126.626 Base-Backbone interact. energy: -1.413 local terms energy: -125.311661 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -33.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -391.850703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.850703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.850703 (E_RNA) where: Base-Base interactions energy: -257.860 where: short stacking energy: -133.542 Base-Backbone interact. energy: -0.446 local terms energy: -133.544754 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -31.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -367.444632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.444632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.444632 (E_RNA) where: Base-Base interactions energy: -242.944 where: short stacking energy: -103.827 Base-Backbone interact. energy: 2.310 local terms energy: -126.810974 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -20.674 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: 330 Temperature: 1.250000 Total energy: -293.860463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.860463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.860463 (E_RNA) where: Base-Base interactions energy: -191.104 where: short stacking energy: -82.182 Base-Backbone interact. energy: -1.122 local terms energy: -101.635043 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -7.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -285.554395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.554395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.554395 (E_RNA) where: Base-Base interactions energy: -191.186 where: short stacking energy: -86.828 Base-Backbone interact. energy: -0.582 local terms energy: -93.785653 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -18.511 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: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -149.747645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.747645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.747645 (E_RNA) where: Base-Base interactions energy: -78.488 where: short stacking energy: -51.917 Base-Backbone interact. energy: 0.568 local terms energy: -71.827156 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -6.586 tors. eta vs tors. theta energy: -2.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -533.255509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.255509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.255509 (E_RNA) where: Base-Base interactions energy: -372.521 where: short stacking energy: -158.534 Base-Backbone interact. energy: -1.069 local terms energy: -159.665924 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -463.047404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.047404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.047404 (E_RNA) where: Base-Base interactions energy: -310.243 where: short stacking energy: -138.178 Base-Backbone interact. energy: -0.105 local terms energy: -152.699073 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -465.000740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.000740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.000740 (E_RNA) where: Base-Base interactions energy: -301.724 where: short stacking energy: -157.963 Base-Backbone interact. energy: -0.305 local terms energy: -162.972151 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -44.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -443.609233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.609233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.609233 (E_RNA) where: Base-Base interactions energy: -298.452 where: short stacking energy: -126.507 Base-Backbone interact. energy: -0.360 local terms energy: -144.796331 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -428.668743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.668743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.668743 (E_RNA) where: Base-Base interactions energy: -300.406 where: short stacking energy: -132.229 Base-Backbone interact. energy: 2.202 local terms energy: -130.464554 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -29.182 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: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -389.388255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.388255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.388255 (E_RNA) where: Base-Base interactions energy: -253.801 where: short stacking energy: -128.019 Base-Backbone interact. energy: -0.067 local terms energy: -135.519781 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -37.644 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: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -366.921822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.921822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.921822 (E_RNA) where: Base-Base interactions energy: -248.570 where: short stacking energy: -112.353 Base-Backbone interact. energy: -0.124 local terms energy: -118.227795 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -24.054 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: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -308.175186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.175186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.175186 (E_RNA) where: Base-Base interactions energy: -195.037 where: short stacking energy: -95.817 Base-Backbone interact. energy: -0.228 local terms energy: -112.910268 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -19.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -277.530531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.530531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.530531 (E_RNA) where: Base-Base interactions energy: -181.729 where: short stacking energy: -73.112 Base-Backbone interact. energy: -0.335 local terms energy: -95.465741 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -9.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -154.561736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.561736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.561736 (E_RNA) where: Base-Base interactions energy: -62.653 where: short stacking energy: -57.032 Base-Backbone interact. energy: -0.168 local terms energy: -91.740050 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -4.395 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: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -528.448950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.448950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.448950 (E_RNA) where: Base-Base interactions energy: -364.481 where: short stacking energy: -139.311 Base-Backbone interact. energy: -0.568 local terms energy: -163.400610 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -41.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -476.059695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.059695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.059695 (E_RNA) where: Base-Base interactions energy: -324.920 where: short stacking energy: -143.798 Base-Backbone interact. energy: -0.164 local terms energy: -150.976145 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -34.922 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: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -472.948265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.948265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.948265 (E_RNA) where: Base-Base interactions energy: -323.338 where: short stacking energy: -140.190 Base-Backbone interact. energy: -0.132 local terms energy: -149.478619 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -35.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -442.319277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.319277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.319277 (E_RNA) where: Base-Base interactions energy: -291.124 where: short stacking energy: -135.898 Base-Backbone interact. energy: 1.099 local terms energy: -152.294888 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -439.803725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.803725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.803725 (E_RNA) where: Base-Base interactions energy: -311.951 where: short stacking energy: -147.162 Base-Backbone interact. energy: -0.292 local terms energy: -127.560455 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -34.633 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: 332 Temperature: 1.150000 Total energy: -434.624019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.624019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.624019 (E_RNA) where: Base-Base interactions energy: -286.712 where: short stacking energy: -136.160 Base-Backbone interact. energy: -0.184 local terms energy: -147.728603 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -39.513 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: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -360.953173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.953173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.953173 (E_RNA) where: Base-Base interactions energy: -251.694 where: short stacking energy: -107.600 Base-Backbone interact. energy: -0.429 local terms energy: -108.830080 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -20.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -309.917803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.917803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.917803 (E_RNA) where: Base-Base interactions energy: -192.019 where: short stacking energy: -101.414 Base-Backbone interact. energy: -0.471 local terms energy: -117.428517 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -17.060 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: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -309.123201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.123201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.123201 (E_RNA) where: Base-Base interactions energy: -199.481 where: short stacking energy: -103.221 Base-Backbone interact. energy: 1.425 local terms energy: -111.067929 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -23.487 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: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -160.219801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.219801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.219801 (E_RNA) where: Base-Base interactions energy: -73.399 where: short stacking energy: -36.359 Base-Backbone interact. energy: -0.241 local terms energy: -86.579772 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -0.461 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: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -531.981275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.981275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.981275 (E_RNA) where: Base-Base interactions energy: -378.542 where: short stacking energy: -150.015 Base-Backbone interact. energy: -0.874 local terms energy: -152.564617 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -42.177 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: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -464.834937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.834937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.834937 (E_RNA) where: Base-Base interactions energy: -316.944 where: short stacking energy: -143.256 Base-Backbone interact. energy: -0.788 local terms energy: -147.102453 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -451.736171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.736171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.736171 (E_RNA) where: Base-Base interactions energy: -307.681 where: short stacking energy: -139.285 Base-Backbone interact. energy: -0.321 local terms energy: -143.734869 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -19.760 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: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -447.029343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.029343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.029343 (E_RNA) where: Base-Base interactions energy: -297.421 where: short stacking energy: -135.113 Base-Backbone interact. energy: 0.362 local terms energy: -149.970657 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -36.304 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: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -416.444396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.444396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.444396 (E_RNA) where: Base-Base interactions energy: -276.324 where: short stacking energy: -134.054 Base-Backbone interact. energy: 2.876 local terms energy: -142.995851 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -41.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -376.735816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.735816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.735816 (E_RNA) where: Base-Base interactions energy: -249.455 where: short stacking energy: -112.972 Base-Backbone interact. energy: -1.238 local terms energy: -126.042804 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -21.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -398.960354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.960354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.960354 (E_RNA) where: Base-Base interactions energy: -264.070 where: short stacking energy: -124.298 Base-Backbone interact. energy: -0.123 local terms energy: -134.767177 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -300.978643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.978643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.978643 (E_RNA) where: Base-Base interactions energy: -188.296 where: short stacking energy: -99.251 Base-Backbone interact. energy: -0.748 local terms energy: -111.933902 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -8.619 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: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -297.471193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.471193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.471193 (E_RNA) where: Base-Base interactions energy: -200.862 where: short stacking energy: -85.728 Base-Backbone interact. energy: 0.795 local terms energy: -97.403706 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -9.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -155.482126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.482126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.482126 (E_RNA) where: Base-Base interactions energy: -58.626 where: short stacking energy: -54.691 Base-Backbone interact. energy: 0.264 local terms energy: -97.120305 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -6.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -522.010824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.010824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.010824 (E_RNA) where: Base-Base interactions energy: -361.219 where: short stacking energy: -152.312 Base-Backbone interact. energy: -0.691 local terms energy: -160.101127 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -478.282278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.282278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.282278 (E_RNA) where: Base-Base interactions energy: -328.650 where: short stacking energy: -155.771 Base-Backbone interact. energy: -0.912 local terms energy: -148.720203 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -43.807 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: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -459.449328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.449328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.449328 (E_RNA) where: Base-Base interactions energy: -311.448 where: short stacking energy: -137.016 Base-Backbone interact. energy: -0.919 local terms energy: -147.081987 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -448.793991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.793991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.793991 (E_RNA) where: Base-Base interactions energy: -310.960 where: short stacking energy: -148.802 Base-Backbone interact. energy: -0.137 local terms energy: -137.696299 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -417.179257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.179257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.179257 (E_RNA) where: Base-Base interactions energy: -279.233 where: short stacking energy: -129.659 Base-Backbone interact. energy: -1.208 local terms energy: -136.738081 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -387.824312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.824312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.824312 (E_RNA) where: Base-Base interactions energy: -248.079 where: short stacking energy: -103.480 Base-Backbone interact. energy: -0.706 local terms energy: -139.039839 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -22.790 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: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -393.191162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.191162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.191162 (E_RNA) where: Base-Base interactions energy: -260.358 where: short stacking energy: -127.786 Base-Backbone interact. energy: 0.505 local terms energy: -133.338761 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -292.693811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.693811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.693811 (E_RNA) where: Base-Base interactions energy: -191.392 where: short stacking energy: -95.382 Base-Backbone interact. energy: 0.267 local terms energy: -101.568828 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -18.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -272.191924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.191924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.191924 (E_RNA) where: Base-Base interactions energy: -163.051 where: short stacking energy: -79.515 Base-Backbone interact. energy: -0.792 local terms energy: -108.348454 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -16.434 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: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -146.551837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.551837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.551837 (E_RNA) where: Base-Base interactions energy: -42.325 where: short stacking energy: -41.634 Base-Backbone interact. energy: -0.617 local terms energy: -103.609782 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: 0.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -527.385302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.385302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.385302 (E_RNA) where: Base-Base interactions energy: -373.099 where: short stacking energy: -149.397 Base-Backbone interact. energy: -2.076 local terms energy: -152.209387 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -41.242 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: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -465.588763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.588763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.588763 (E_RNA) where: Base-Base interactions energy: -325.889 where: short stacking energy: -147.792 Base-Backbone interact. energy: -0.198 local terms energy: -139.501386 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -467.449539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.449539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.449539 (E_RNA) where: Base-Base interactions energy: -326.147 where: short stacking energy: -135.198 Base-Backbone interact. energy: -0.073 local terms energy: -141.229205 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -37.269 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: 335 Temperature: 1.050000 Total energy: -431.780430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.780430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.780430 (E_RNA) where: Base-Base interactions energy: -289.975 where: short stacking energy: -137.459 Base-Backbone interact. energy: 1.127 local terms energy: -142.933067 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -37.485 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: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -428.905831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.905831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.905831 (E_RNA) where: Base-Base interactions energy: -299.256 where: short stacking energy: -123.712 Base-Backbone interact. energy: -0.318 local terms energy: -129.331394 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -404.810472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.810472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.810472 (E_RNA) where: Base-Base interactions energy: -267.192 where: short stacking energy: -127.471 Base-Backbone interact. energy: 0.246 local terms energy: -137.864248 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -32.480 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: 335 Temperature: 1.200000 Total energy: -392.472838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.472838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.472838 (E_RNA) where: Base-Base interactions energy: -263.127 where: short stacking energy: -120.001 Base-Backbone interact. energy: 1.829 local terms energy: -131.174303 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -32.623 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: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -285.696676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.696676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.696676 (E_RNA) where: Base-Base interactions energy: -184.041 where: short stacking energy: -88.052 Base-Backbone interact. energy: 0.232 local terms energy: -101.886990 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -11.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -260.274946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.274946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.274946 (E_RNA) where: Base-Base interactions energy: -163.526 where: short stacking energy: -81.262 Base-Backbone interact. energy: 0.318 local terms energy: -97.066445 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -11.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -147.817217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.817217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.817217 (E_RNA) where: Base-Base interactions energy: -58.972 where: short stacking energy: -48.086 Base-Backbone interact. energy: -0.441 local terms energy: -88.403423 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -4.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -525.135203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.135203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.135203 (E_RNA) where: Base-Base interactions energy: -375.136 where: short stacking energy: -156.427 Base-Backbone interact. energy: -0.864 local terms energy: -149.134491 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -472.267990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.267990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.267990 (E_RNA) where: Base-Base interactions energy: -318.321 where: short stacking energy: -148.447 Base-Backbone interact. energy: -0.096 local terms energy: -153.851118 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -36.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -472.410276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.410276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.410276 (E_RNA) where: Base-Base interactions energy: -319.394 where: short stacking energy: -144.248 Base-Backbone interact. energy: -0.446 local terms energy: -152.570062 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -422.730760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.730760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.730760 (E_RNA) where: Base-Base interactions energy: -277.894 where: short stacking energy: -128.279 Base-Backbone interact. energy: -0.083 local terms energy: -144.753796 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -33.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -423.565029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.565029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.565029 (E_RNA) where: Base-Base interactions energy: -291.016 where: short stacking energy: -126.324 Base-Backbone interact. energy: -0.031 local terms energy: -132.517460 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -30.109 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: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -406.985063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.985063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.985063 (E_RNA) where: Base-Base interactions energy: -265.496 where: short stacking energy: -134.885 Base-Backbone interact. energy: -0.017 local terms energy: -141.471654 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -393.176525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.176525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.176525 (E_RNA) where: Base-Base interactions energy: -261.839 where: short stacking energy: -120.039 Base-Backbone interact. energy: -0.059 local terms energy: -131.278364 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -32.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -299.601889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.601889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.601889 (E_RNA) where: Base-Base interactions energy: -187.354 where: short stacking energy: -81.493 Base-Backbone interact. energy: -0.231 local terms energy: -112.016800 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -18.548 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: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -261.564252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.564252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.564252 (E_RNA) where: Base-Base interactions energy: -161.106 where: short stacking energy: -75.249 Base-Backbone interact. energy: -0.253 local terms energy: -100.204546 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -14.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -179.075328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.075328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.075328 (E_RNA) where: Base-Base interactions energy: -93.700 where: short stacking energy: -50.301 Base-Backbone interact. energy: 3.326 local terms energy: -88.700523 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: 1.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -516.452188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.452188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.452188 (E_RNA) where: Base-Base interactions energy: -356.674 where: short stacking energy: -145.233 Base-Backbone interact. energy: -1.344 local terms energy: -158.434321 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -474.117302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.117302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.117302 (E_RNA) where: Base-Base interactions energy: -331.829 where: short stacking energy: -149.664 Base-Backbone interact. energy: 1.061 local terms energy: -143.349226 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -36.912 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: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -455.835161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.835161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.835161 (E_RNA) where: Base-Base interactions energy: -317.999 where: short stacking energy: -133.068 Base-Backbone interact. energy: -0.653 local terms energy: -137.182717 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -421.615489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.615489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.615489 (E_RNA) where: Base-Base interactions energy: -288.042 where: short stacking energy: -129.088 Base-Backbone interact. energy: 0.261 local terms energy: -133.833941 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -31.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -426.408185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.408185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.408185 (E_RNA) where: Base-Base interactions energy: -279.821 where: short stacking energy: -134.097 Base-Backbone interact. energy: -0.032 local terms energy: -146.554622 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -393.933764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.933764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.933764 (E_RNA) where: Base-Base interactions energy: -263.853 where: short stacking energy: -124.640 Base-Backbone interact. energy: -0.290 local terms energy: -129.790097 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -29.277 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: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -372.920037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.920037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.920037 (E_RNA) where: Base-Base interactions energy: -248.741 where: short stacking energy: -106.004 Base-Backbone interact. energy: -0.297 local terms energy: -123.882326 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -27.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -289.904628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.904628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.904628 (E_RNA) where: Base-Base interactions energy: -176.800 where: short stacking energy: -77.331 Base-Backbone interact. energy: -0.228 local terms energy: -112.876249 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -18.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -297.843329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.843329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.843329 (E_RNA) where: Base-Base interactions energy: -197.011 where: short stacking energy: -83.779 Base-Backbone interact. energy: 1.287 local terms energy: -102.119879 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -3.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -199.851339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.851339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.851339 (E_RNA) where: Base-Base interactions energy: -104.788 where: short stacking energy: -50.945 Base-Backbone interact. energy: 1.362 local terms energy: -96.425601 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -1.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -526.001186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.001186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.001186 (E_RNA) where: Base-Base interactions energy: -373.512 where: short stacking energy: -153.978 Base-Backbone interact. energy: -0.871 local terms energy: -151.618304 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -473.340354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.340354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.340354 (E_RNA) where: Base-Base interactions energy: -320.523 where: short stacking energy: -145.095 Base-Backbone interact. energy: 0.821 local terms energy: -153.638037 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -457.282092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.282092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.282092 (E_RNA) where: Base-Base interactions energy: -318.777 where: short stacking energy: -128.662 Base-Backbone interact. energy: -0.387 local terms energy: -138.118029 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -32.933 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: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -442.942704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.942704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.942704 (E_RNA) where: Base-Base interactions energy: -303.232 where: short stacking energy: -131.762 Base-Backbone interact. energy: -0.247 local terms energy: -139.464277 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -424.636301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.636301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.636301 (E_RNA) where: Base-Base interactions energy: -276.153 where: short stacking energy: -137.814 Base-Backbone interact. energy: 0.838 local terms energy: -149.321496 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -34.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -382.531171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.531171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.531171 (E_RNA) where: Base-Base interactions energy: -252.792 where: short stacking energy: -119.309 Base-Backbone interact. energy: -0.146 local terms energy: -129.593676 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -18.534 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: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -394.623760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.623760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.623760 (E_RNA) where: Base-Base interactions energy: -270.007 where: short stacking energy: -110.074 Base-Backbone interact. energy: 1.287 local terms energy: -125.904546 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -325.004615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.004615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.004615 (E_RNA) where: Base-Base interactions energy: -200.042 where: short stacking energy: -106.806 Base-Backbone interact. energy: 0.572 local terms energy: -125.534287 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -26.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -313.074385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.074385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.074385 (E_RNA) where: Base-Base interactions energy: -197.408 where: short stacking energy: -95.142 Base-Backbone interact. energy: -0.931 local terms energy: -114.735601 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -14.637 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: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -210.678620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.678620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.678620 (E_RNA) where: Base-Base interactions energy: -112.250 where: short stacking energy: -60.401 Base-Backbone interact. energy: -0.470 local terms energy: -97.958979 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -6.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -523.733111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.733111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.733111 (E_RNA) where: Base-Base interactions energy: -370.691 where: short stacking energy: -142.688 Base-Backbone interact. energy: -0.489 local terms energy: -152.552252 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -41.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -466.173330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.173330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.173330 (E_RNA) where: Base-Base interactions energy: -312.210 where: short stacking energy: -136.332 Base-Backbone interact. energy: -1.086 local terms energy: -152.876860 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -35.786 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: 339 Temperature: 1.000000 Total energy: -461.085802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.085802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.085802 (E_RNA) where: Base-Base interactions energy: -305.649 where: short stacking energy: -140.272 Base-Backbone interact. energy: 0.557 local terms energy: -155.993287 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -38.899 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: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -461.461617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.461617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.461617 (E_RNA) where: Base-Base interactions energy: -310.951 where: short stacking energy: -143.690 Base-Backbone interact. energy: -0.009 local terms energy: -150.501300 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -15.552 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: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -415.667635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.667635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.667635 (E_RNA) where: Base-Base interactions energy: -267.643 where: short stacking energy: -123.118 Base-Backbone interact. energy: -0.188 local terms energy: -147.836588 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -390.265511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.265511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.265511 (E_RNA) where: Base-Base interactions energy: -262.802 where: short stacking energy: -131.251 Base-Backbone interact. energy: -0.316 local terms energy: -127.147682 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -26.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -392.230093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.230093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.230093 (E_RNA) where: Base-Base interactions energy: -267.312 where: short stacking energy: -124.803 Base-Backbone interact. energy: -0.247 local terms energy: -124.671748 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -28.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -298.006702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.006702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.006702 (E_RNA) where: Base-Base interactions energy: -195.158 where: short stacking energy: -95.199 Base-Backbone interact. energy: 1.091 local terms energy: -103.939423 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -13.320 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -20.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -280.757716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.757716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.757716 (E_RNA) where: Base-Base interactions energy: -168.192 where: short stacking energy: -76.993 Base-Backbone interact. energy: 0.420 local terms energy: -112.986450 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -16.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -173.868841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.868841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.868841 (E_RNA) where: Base-Base interactions energy: -85.190 where: short stacking energy: -50.439 Base-Backbone interact. energy: -0.424 local terms energy: -88.255364 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -19.638 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: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -521.720204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.720204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.720204 (E_RNA) where: Base-Base interactions energy: -377.096 where: short stacking energy: -162.279 Base-Backbone interact. energy: -1.945 local terms energy: -142.679977 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -462.808647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.808647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.808647 (E_RNA) where: Base-Base interactions energy: -309.465 where: short stacking energy: -135.235 Base-Backbone interact. energy: -0.947 local terms energy: -152.396279 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -460.849561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.849561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.849561 (E_RNA) where: Base-Base interactions energy: -312.081 where: short stacking energy: -135.505 Base-Backbone interact. energy: 0.395 local terms energy: -149.163533 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -456.805059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.805059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.805059 (E_RNA) where: Base-Base interactions energy: -309.078 where: short stacking energy: -135.486 Base-Backbone interact. energy: -0.400 local terms energy: -147.327901 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -34.911 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: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -436.092676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.092676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.092676 (E_RNA) where: Base-Base interactions energy: -286.003 where: short stacking energy: -138.072 Base-Backbone interact. energy: 0.394 local terms energy: -150.483705 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -373.967486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.967486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.967486 (E_RNA) where: Base-Base interactions energy: -258.409 where: short stacking energy: -113.247 Base-Backbone interact. energy: -0.664 local terms energy: -114.893619 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -26.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -405.880105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.880105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.880105 (E_RNA) where: Base-Base interactions energy: -282.847 where: short stacking energy: -137.219 Base-Backbone interact. energy: -0.299 local terms energy: -122.733935 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -33.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -301.439085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.439085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.439085 (E_RNA) where: Base-Base interactions energy: -195.441 where: short stacking energy: -81.730 Base-Backbone interact. energy: 0.777 local terms energy: -106.774717 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -13.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -273.804309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.804309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.804309 (E_RNA) where: Base-Base interactions energy: -169.789 where: short stacking energy: -85.114 Base-Backbone interact. energy: -1.070 local terms energy: -102.944561 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -9.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -185.475170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.475170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.475170 (E_RNA) where: Base-Base interactions energy: -85.743 where: short stacking energy: -45.621 Base-Backbone interact. energy: 2.214 local terms energy: -101.946351 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -2.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -516.753800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.753800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.753800 (E_RNA) where: Base-Base interactions energy: -368.025 where: short stacking energy: -156.581 Base-Backbone interact. energy: -0.732 local terms energy: -147.996489 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -468.999795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.999795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.999795 (E_RNA) where: Base-Base interactions energy: -315.858 where: short stacking energy: -132.022 Base-Backbone interact. energy: -0.185 local terms energy: -152.956991 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -35.977 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: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -463.313027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.313027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.313027 (E_RNA) where: Base-Base interactions energy: -314.276 where: short stacking energy: -150.457 Base-Backbone interact. energy: -0.538 local terms energy: -148.499553 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -447.684396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.684396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.684396 (E_RNA) where: Base-Base interactions energy: -283.999 where: short stacking energy: -145.794 Base-Backbone interact. energy: -0.155 local terms energy: -163.529726 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -442.216275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.216275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.216275 (E_RNA) where: Base-Base interactions energy: -301.513 where: short stacking energy: -122.440 Base-Backbone interact. energy: -0.389 local terms energy: -140.314647 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -380.387114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.387114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.387114 (E_RNA) where: Base-Base interactions energy: -254.269 where: short stacking energy: -109.233 Base-Backbone interact. energy: -0.444 local terms energy: -125.674012 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -26.487 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: 341 Temperature: 1.200000 Total energy: -387.257078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.257078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.257078 (E_RNA) where: Base-Base interactions energy: -263.360 where: short stacking energy: -111.772 Base-Backbone interact. energy: -0.302 local terms energy: -123.595584 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -29.995 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: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -304.664419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.664419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.664419 (E_RNA) where: Base-Base interactions energy: -193.510 where: short stacking energy: -107.769 Base-Backbone interact. energy: -0.025 local terms energy: -111.128818 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -26.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -275.080553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.080553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.080553 (E_RNA) where: Base-Base interactions energy: -177.691 where: short stacking energy: -83.601 Base-Backbone interact. energy: 0.976 local terms energy: -98.365695 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -19.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -146.906753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.906753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.906753 (E_RNA) where: Base-Base interactions energy: -66.521 where: short stacking energy: -55.788 Base-Backbone interact. energy: -0.422 local terms energy: -79.963655 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: 0.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -528.516131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.516131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.516131 (E_RNA) where: Base-Base interactions energy: -372.048 where: short stacking energy: -148.687 Base-Backbone interact. energy: -0.612 local terms energy: -155.855823 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -463.503852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.503852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.503852 (E_RNA) where: Base-Base interactions energy: -308.353 where: short stacking energy: -141.212 Base-Backbone interact. energy: -0.307 local terms energy: -154.843278 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -457.708042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.708042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.708042 (E_RNA) where: Base-Base interactions energy: -314.360 where: short stacking energy: -151.110 Base-Backbone interact. energy: 2.816 local terms energy: -146.164178 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -41.917 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: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -452.914850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.914850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.914850 (E_RNA) where: Base-Base interactions energy: -302.157 where: short stacking energy: -131.127 Base-Backbone interact. energy: 1.299 local terms energy: -152.056443 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -38.416 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: 342 Temperature: 1.100000 Total energy: -437.417947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.417947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.417947 (E_RNA) where: Base-Base interactions energy: -298.358 where: short stacking energy: -124.962 Base-Backbone interact. energy: -0.205 local terms energy: -138.855346 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -29.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -400.626943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.626943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.626943 (E_RNA) where: Base-Base interactions energy: -268.608 where: short stacking energy: -124.995 Base-Backbone interact. energy: -0.308 local terms energy: -131.710760 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -26.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -410.502833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.502833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.502833 (E_RNA) where: Base-Base interactions energy: -272.999 where: short stacking energy: -130.237 Base-Backbone interact. energy: -0.084 local terms energy: -137.420000 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -22.284 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: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -336.269401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.269401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.269401 (E_RNA) where: Base-Base interactions energy: -226.952 where: short stacking energy: -103.781 Base-Backbone interact. energy: 0.980 local terms energy: -110.296670 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -20.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -288.126759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.126759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.126759 (E_RNA) where: Base-Base interactions energy: -167.686 where: short stacking energy: -83.963 Base-Backbone interact. energy: 0.413 local terms energy: -120.853396 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -20.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -156.758921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.758921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.758921 (E_RNA) where: Base-Base interactions energy: -61.690 where: short stacking energy: -50.844 Base-Backbone interact. energy: -0.437 local terms energy: -94.632604 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -4.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -529.528547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.528547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.528547 (E_RNA) where: Base-Base interactions energy: -367.580 where: short stacking energy: -148.652 Base-Backbone interact. energy: -1.835 local terms energy: -160.113276 where: bonds (distance) C4'-P energy: -32.714 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -37.399 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -452.787816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.787816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.787816 (E_RNA) where: Base-Base interactions energy: -300.002 where: short stacking energy: -143.282 Base-Backbone interact. energy: -1.234 local terms energy: -151.552526 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -455.165368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.165368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.165368 (E_RNA) where: Base-Base interactions energy: -301.059 where: short stacking energy: -133.547 Base-Backbone interact. energy: -0.031 local terms energy: -154.075563 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -447.232140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.232140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.232140 (E_RNA) where: Base-Base interactions energy: -312.969 where: short stacking energy: -139.839 Base-Backbone interact. energy: -0.274 local terms energy: -133.989594 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -31.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -447.120911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.120911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.120911 (E_RNA) where: Base-Base interactions energy: -308.990 where: short stacking energy: -134.862 Base-Backbone interact. energy: -0.039 local terms energy: -138.092706 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -390.150357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.150357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.150357 (E_RNA) where: Base-Base interactions energy: -261.120 where: short stacking energy: -107.351 Base-Backbone interact. energy: 2.603 local terms energy: -131.633401 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -20.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -411.278102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.278102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.278102 (E_RNA) where: Base-Base interactions energy: -271.924 where: short stacking energy: -132.362 Base-Backbone interact. energy: -0.005 local terms energy: -139.349418 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -41.969 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: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -284.022209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.022209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.022209 (E_RNA) where: Base-Base interactions energy: -175.061 where: short stacking energy: -79.745 Base-Backbone interact. energy: -0.425 local terms energy: -108.535933 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -13.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -308.393009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.393009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.393009 (E_RNA) where: Base-Base interactions energy: -193.930 where: short stacking energy: -95.407 Base-Backbone interact. energy: -0.384 local terms energy: -114.078644 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -26.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -157.463479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.463479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.463479 (E_RNA) where: Base-Base interactions energy: -74.709 where: short stacking energy: -35.108 Base-Backbone interact. energy: -1.762 local terms energy: -80.992798 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: 7.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -530.160037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.160037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.160037 (E_RNA) where: Base-Base interactions energy: -369.673 where: short stacking energy: -151.780 Base-Backbone interact. energy: 0.076 local terms energy: -160.563736 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -41.065 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: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -475.319394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.319394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.319394 (E_RNA) where: Base-Base interactions energy: -319.927 where: short stacking energy: -157.410 Base-Backbone interact. energy: -0.108 local terms energy: -155.284664 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -48.756 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: 344 Temperature: 1.000000 Total energy: -453.195843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.195843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.195843 (E_RNA) where: Base-Base interactions energy: -309.324 where: short stacking energy: -134.736 Base-Backbone interact. energy: -0.341 local terms energy: -143.530494 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -31.763 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: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -454.265998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.265998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.265998 (E_RNA) where: Base-Base interactions energy: -314.051 where: short stacking energy: -145.328 Base-Backbone interact. energy: -0.018 local terms energy: -140.197387 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -422.995016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.995016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.995016 (E_RNA) where: Base-Base interactions energy: -285.898 where: short stacking energy: -129.379 Base-Backbone interact. energy: -0.604 local terms energy: -136.493406 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -394.849031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.849031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.849031 (E_RNA) where: Base-Base interactions energy: -261.527 where: short stacking energy: -110.376 Base-Backbone interact. energy: -0.450 local terms energy: -132.871403 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -28.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -396.649873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.649873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.649873 (E_RNA) where: Base-Base interactions energy: -257.922 where: short stacking energy: -107.786 Base-Backbone interact. energy: -0.245 local terms energy: -138.483332 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -25.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -305.529440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.529440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.529440 (E_RNA) where: Base-Base interactions energy: -185.723 where: short stacking energy: -82.516 Base-Backbone interact. energy: 1.122 local terms energy: -120.928612 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -18.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -311.485594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.485594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.485594 (E_RNA) where: Base-Base interactions energy: -190.200 where: short stacking energy: -94.859 Base-Backbone interact. energy: -0.362 local terms energy: -120.924220 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -20.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -141.613400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.613400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.613400 (E_RNA) where: Base-Base interactions energy: -55.722 where: short stacking energy: -44.480 Base-Backbone interact. energy: -0.409 local terms energy: -85.482745 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: 2.798 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: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -520.010414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.010414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.010414 (E_RNA) where: Base-Base interactions energy: -364.545 where: short stacking energy: -148.476 Base-Backbone interact. energy: -1.145 local terms energy: -154.320770 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -35.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -481.024189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.024189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.024189 (E_RNA) where: Base-Base interactions energy: -317.430 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.598 local terms energy: -162.996135 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -45.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -454.848878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.848878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.848878 (E_RNA) where: Base-Base interactions energy: -312.619 where: short stacking energy: -134.133 Base-Backbone interact. energy: -0.178 local terms energy: -142.051105 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -444.992518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.992518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.992518 (E_RNA) where: Base-Base interactions energy: -304.491 where: short stacking energy: -142.310 Base-Backbone interact. energy: -0.077 local terms energy: -140.424560 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -436.847033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.847033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.847033 (E_RNA) where: Base-Base interactions energy: -298.546 where: short stacking energy: -125.213 Base-Backbone interact. energy: -0.574 local terms energy: -137.726373 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -412.083453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.083453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.083453 (E_RNA) where: Base-Base interactions energy: -268.376 where: short stacking energy: -136.321 Base-Backbone interact. energy: -0.235 local terms energy: -143.472692 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -365.659550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.659550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.659550 (E_RNA) where: Base-Base interactions energy: -247.509 where: short stacking energy: -107.826 Base-Backbone interact. energy: -0.261 local terms energy: -117.889080 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -23.352 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: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -363.017488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.017488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.017488 (E_RNA) where: Base-Base interactions energy: -235.825 where: short stacking energy: -125.411 Base-Backbone interact. energy: -0.079 local terms energy: -127.113520 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -327.471069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.471069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.471069 (E_RNA) where: Base-Base interactions energy: -201.659 where: short stacking energy: -86.184 Base-Backbone interact. energy: 0.444 local terms energy: -126.256141 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -17.932 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: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -149.084846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.084846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.084846 (E_RNA) where: Base-Base interactions energy: -62.145 where: short stacking energy: -45.878 Base-Backbone interact. energy: -2.343 local terms energy: -84.596705 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -3.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -530.895478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.895478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.895478 (E_RNA) where: Base-Base interactions energy: -371.883 where: short stacking energy: -151.828 Base-Backbone interact. energy: 0.356 local terms energy: -159.368585 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -473.366030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.366030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.366030 (E_RNA) where: Base-Base interactions energy: -308.135 where: short stacking energy: -157.640 Base-Backbone interact. energy: -0.064 local terms energy: -165.167251 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -22.595 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: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -466.075628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.075628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.075628 (E_RNA) where: Base-Base interactions energy: -327.193 where: short stacking energy: -144.280 Base-Backbone interact. energy: 0.680 local terms energy: -139.563023 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -34.583 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -38.411 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: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -443.259318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.259318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.259318 (E_RNA) where: Base-Base interactions energy: -294.729 where: short stacking energy: -123.308 Base-Backbone interact. energy: 0.386 local terms energy: -148.916402 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -443.723289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.723289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.723289 (E_RNA) where: Base-Base interactions energy: -296.008 where: short stacking energy: -133.164 Base-Backbone interact. energy: -0.382 local terms energy: -147.333247 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -32.791 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: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -423.057589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.057589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.057589 (E_RNA) where: Base-Base interactions energy: -274.796 where: short stacking energy: -135.654 Base-Backbone interact. energy: -0.068 local terms energy: -148.193151 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -21.620 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: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -379.369366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.369366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.369366 (E_RNA) where: Base-Base interactions energy: -242.110 where: short stacking energy: -122.911 Base-Backbone interact. energy: 0.031 local terms energy: -137.290639 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -35.235 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: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -349.683231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.683231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.683231 (E_RNA) where: Base-Base interactions energy: -238.998 where: short stacking energy: -113.227 Base-Backbone interact. energy: -0.333 local terms energy: -110.351809 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -18.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -290.106365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.106365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.106365 (E_RNA) where: Base-Base interactions energy: -192.846 where: short stacking energy: -89.556 Base-Backbone interact. energy: -0.348 local terms energy: -96.912467 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -7.969 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: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -139.053739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.053739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.053739 (E_RNA) where: Base-Base interactions energy: -52.306 where: short stacking energy: -51.016 Base-Backbone interact. energy: -1.806 local terms energy: -84.941590 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -4.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -526.958879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.958879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.958879 (E_RNA) where: Base-Base interactions energy: -377.248 where: short stacking energy: -155.229 Base-Backbone interact. energy: -0.340 local terms energy: -149.370391 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -42.557 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: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -460.779909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.779909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.779909 (E_RNA) where: Base-Base interactions energy: -308.658 where: short stacking energy: -130.511 Base-Backbone interact. energy: -1.864 local terms energy: -150.257639 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -32.718 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: 347 Temperature: 1.000000 Total energy: -459.822859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.822859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.822859 (E_RNA) where: Base-Base interactions energy: -307.165 where: short stacking energy: -158.579 Base-Backbone interact. energy: -0.145 local terms energy: -152.512968 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -44.187 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: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -455.631938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.631938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.631938 (E_RNA) where: Base-Base interactions energy: -314.685 where: short stacking energy: -142.641 Base-Backbone interact. energy: -0.230 local terms energy: -140.717009 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -449.655677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.655677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.655677 (E_RNA) where: Base-Base interactions energy: -308.058 where: short stacking energy: -140.990 Base-Backbone interact. energy: -0.048 local terms energy: -141.549834 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -416.840114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.840114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.840114 (E_RNA) where: Base-Base interactions energy: -286.747 where: short stacking energy: -135.771 Base-Backbone interact. energy: -0.411 local terms energy: -129.681703 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -30.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -355.111698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.111698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.111698 (E_RNA) where: Base-Base interactions energy: -233.088 where: short stacking energy: -112.677 Base-Backbone interact. energy: -1.464 local terms energy: -120.559156 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -29.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -282.581071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.581071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.581071 (E_RNA) where: Base-Base interactions energy: -174.676 where: short stacking energy: -84.258 Base-Backbone interact. energy: -0.606 local terms energy: -107.299367 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -11.835 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: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -310.448440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.448440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.448440 (E_RNA) where: Base-Base interactions energy: -203.282 where: short stacking energy: -84.068 Base-Backbone interact. energy: -1.269 local terms energy: -105.897418 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -14.050 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: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -162.888014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.888014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.888014 (E_RNA) where: Base-Base interactions energy: -71.381 where: short stacking energy: -42.825 Base-Backbone interact. energy: -0.617 local terms energy: -90.890063 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: 4.297 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: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -527.329334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.329334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.329334 (E_RNA) where: Base-Base interactions energy: -373.922 where: short stacking energy: -167.503 Base-Backbone interact. energy: 0.956 local terms energy: -154.363312 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -458.211528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.211528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.211528 (E_RNA) where: Base-Base interactions energy: -302.925 where: short stacking energy: -133.380 Base-Backbone interact. energy: -0.701 local terms energy: -154.586252 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -459.964061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.964061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.964061 (E_RNA) where: Base-Base interactions energy: -313.512 where: short stacking energy: -153.337 Base-Backbone interact. energy: 3.388 local terms energy: -149.839530 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -456.021840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.021840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.021840 (E_RNA) where: Base-Base interactions energy: -313.299 where: short stacking energy: -141.379 Base-Backbone interact. energy: -0.012 local terms energy: -142.710251 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -38.103 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: 348 Temperature: 1.100000 Total energy: -440.969581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.969581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.969581 (E_RNA) where: Base-Base interactions energy: -299.589 where: short stacking energy: -136.188 Base-Backbone interact. energy: -0.399 local terms energy: -140.982076 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -409.995676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.995676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.995676 (E_RNA) where: Base-Base interactions energy: -281.451 where: short stacking energy: -127.344 Base-Backbone interact. energy: -0.338 local terms energy: -128.206396 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -32.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -352.088927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.088927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.088927 (E_RNA) where: Base-Base interactions energy: -219.464 where: short stacking energy: -106.807 Base-Backbone interact. energy: -0.807 local terms energy: -131.818191 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -28.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -281.833819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.833819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.833819 (E_RNA) where: Base-Base interactions energy: -173.563 where: short stacking energy: -94.444 Base-Backbone interact. energy: -0.621 local terms energy: -107.650129 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -14.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -330.373724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.373724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.373724 (E_RNA) where: Base-Base interactions energy: -208.889 where: short stacking energy: -89.323 Base-Backbone interact. energy: -0.981 local terms energy: -120.503674 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -21.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -163.188771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.188771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.188771 (E_RNA) where: Base-Base interactions energy: -70.211 where: short stacking energy: -49.394 Base-Backbone interact. energy: -0.730 local terms energy: -92.248166 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: 0.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -527.866330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.866330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.866330 (E_RNA) where: Base-Base interactions energy: -376.895 where: short stacking energy: -156.011 Base-Backbone interact. energy: -0.653 local terms energy: -150.318073 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -479.515733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.515733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.515733 (E_RNA) where: Base-Base interactions energy: -328.644 where: short stacking energy: -147.351 Base-Backbone interact. energy: 0.689 local terms energy: -151.561137 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -456.139098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.139098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.139098 (E_RNA) where: Base-Base interactions energy: -310.974 where: short stacking energy: -136.794 Base-Backbone interact. energy: 0.279 local terms energy: -145.444604 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -443.751435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.751435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.751435 (E_RNA) where: Base-Base interactions energy: -315.424 where: short stacking energy: -127.844 Base-Backbone interact. energy: -0.275 local terms energy: -128.052356 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -29.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -445.128809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.128809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.128809 (E_RNA) where: Base-Base interactions energy: -307.589 where: short stacking energy: -132.520 Base-Backbone interact. energy: -0.560 local terms energy: -136.979763 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -30.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -403.391823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.391823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.391823 (E_RNA) where: Base-Base interactions energy: -257.478 where: short stacking energy: -122.733 Base-Backbone interact. energy: 0.788 local terms energy: -146.701727 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -35.662 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: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -339.449148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.449148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.449148 (E_RNA) where: Base-Base interactions energy: -210.238 where: short stacking energy: -98.122 Base-Backbone interact. energy: 0.094 local terms energy: -129.304983 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -23.780 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: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -288.427767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.427767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.427767 (E_RNA) where: Base-Base interactions energy: -173.521 where: short stacking energy: -70.076 Base-Backbone interact. energy: -0.252 local terms energy: -114.654928 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -9.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -230.296313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.296313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.296313 (E_RNA) where: Base-Base interactions energy: -139.113 where: short stacking energy: -73.150 Base-Backbone interact. energy: -0.227 local terms energy: -90.955929 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -6.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -149.661781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.661781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.661781 (E_RNA) where: Base-Base interactions energy: -72.747 where: short stacking energy: -46.312 Base-Backbone interact. energy: -0.516 local terms energy: -76.398439 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: 7.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -530.916844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.916844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.916844 (E_RNA) where: Base-Base interactions energy: -365.790 where: short stacking energy: -152.253 Base-Backbone interact. energy: -1.404 local terms energy: -163.723353 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -484.788758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.788758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.788758 (E_RNA) where: Base-Base interactions energy: -330.659 where: short stacking energy: -141.063 Base-Backbone interact. energy: -1.088 local terms energy: -153.041896 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -39.857 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: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -456.229448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.229448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.229448 (E_RNA) where: Base-Base interactions energy: -308.508 where: short stacking energy: -135.117 Base-Backbone interact. energy: -0.401 local terms energy: -147.319653 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -39.697 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: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -452.128615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.128615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.128615 (E_RNA) where: Base-Base interactions energy: -311.231 where: short stacking energy: -135.814 Base-Backbone interact. energy: -0.442 local terms energy: -140.456164 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -433.572464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.572464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.572464 (E_RNA) where: Base-Base interactions energy: -291.963 where: short stacking energy: -125.230 Base-Backbone interact. energy: -0.205 local terms energy: -141.403983 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -401.139935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.139935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.139935 (E_RNA) where: Base-Base interactions energy: -267.662 where: short stacking energy: -127.974 Base-Backbone interact. energy: -0.094 local terms energy: -133.383390 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -33.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -359.603733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.603733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.603733 (E_RNA) where: Base-Base interactions energy: -247.719 where: short stacking energy: -109.145 Base-Backbone interact. energy: 0.202 local terms energy: -112.087155 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -22.447 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: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -336.225315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.225315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.225315 (E_RNA) where: Base-Base interactions energy: -207.288 where: short stacking energy: -102.749 Base-Backbone interact. energy: 0.372 local terms energy: -129.308674 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -234.812912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.812912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.812912 (E_RNA) where: Base-Base interactions energy: -143.840 where: short stacking energy: -70.437 Base-Backbone interact. energy: -0.017 local terms energy: -90.956026 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -12.859 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -10.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -137.929427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.929427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.929427 (E_RNA) where: Base-Base interactions energy: -62.937 where: short stacking energy: -50.919 Base-Backbone interact. energy: -0.624 local terms energy: -74.369160 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: 0.910 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: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -519.467451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.467451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.467451 (E_RNA) where: Base-Base interactions energy: -372.868 where: short stacking energy: -152.084 Base-Backbone interact. energy: 0.509 local terms energy: -147.108688 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -42.431 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: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -487.920607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.920607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.920607 (E_RNA) where: Base-Base interactions energy: -336.400 where: short stacking energy: -149.184 Base-Backbone interact. energy: -0.952 local terms energy: -150.568264 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -35.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -472.458974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.458974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.458974 (E_RNA) where: Base-Base interactions energy: -328.692 where: short stacking energy: -151.604 Base-Backbone interact. energy: 0.001 local terms energy: -143.767816 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -453.482158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.482158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.482158 (E_RNA) where: Base-Base interactions energy: -311.445 where: short stacking energy: -138.979 Base-Backbone interact. energy: 0.859 local terms energy: -142.896217 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -20.621 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: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -401.224373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.224373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.224373 (E_RNA) where: Base-Base interactions energy: -269.321 where: short stacking energy: -120.908 Base-Backbone interact. energy: 0.924 local terms energy: -132.826598 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -24.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -403.960518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.960518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.960518 (E_RNA) where: Base-Base interactions energy: -280.747 where: short stacking energy: -108.953 Base-Backbone interact. energy: -0.135 local terms energy: -123.078867 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -21.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -355.052786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.052786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.052786 (E_RNA) where: Base-Base interactions energy: -233.487 where: short stacking energy: -108.081 Base-Backbone interact. energy: -1.237 local terms energy: -120.328217 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -13.809 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -28.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -274.308311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.308311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.308311 (E_RNA) where: Base-Base interactions energy: -169.301 where: short stacking energy: -85.833 Base-Backbone interact. energy: -0.279 local terms energy: -104.728458 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -11.436 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: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -301.161260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.161260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.161260 (E_RNA) where: Base-Base interactions energy: -187.271 where: short stacking energy: -79.755 Base-Backbone interact. energy: -0.780 local terms energy: -113.110537 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -13.986 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: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -150.730050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.730050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.730050 (E_RNA) where: Base-Base interactions energy: -61.933 where: short stacking energy: -50.143 Base-Backbone interact. energy: -0.638 local terms energy: -88.158875 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -5.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -489.391730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.391730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.391730 (E_RNA) where: Base-Base interactions energy: -342.692 where: short stacking energy: -142.953 Base-Backbone interact. energy: 1.269 local terms energy: -147.968695 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -33.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -511.681313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.681313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.681313 (E_RNA) where: Base-Base interactions energy: -365.685 where: short stacking energy: -152.037 Base-Backbone interact. energy: -0.324 local terms energy: -145.672054 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -464.672936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.672936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.672936 (E_RNA) where: Base-Base interactions energy: -312.452 where: short stacking energy: -139.504 Base-Backbone interact. energy: -0.003 local terms energy: -152.218585 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -460.546082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.546082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.546082 (E_RNA) where: Base-Base interactions energy: -305.905 where: short stacking energy: -145.881 Base-Backbone interact. energy: -1.048 local terms energy: -153.592662 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -44.197 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: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -402.820330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.820330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.820330 (E_RNA) where: Base-Base interactions energy: -267.854 where: short stacking energy: -124.623 Base-Backbone interact. energy: -0.299 local terms energy: -134.667094 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -25.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -416.749324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.749324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.749324 (E_RNA) where: Base-Base interactions energy: -289.255 where: short stacking energy: -132.826 Base-Backbone interact. energy: -0.307 local terms energy: -127.186712 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -18.593 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: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -365.263406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.263406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.263406 (E_RNA) where: Base-Base interactions energy: -229.797 where: short stacking energy: -98.331 Base-Backbone interact. energy: -0.499 local terms energy: -134.967368 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -26.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -245.698575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.698575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.698575 (E_RNA) where: Base-Base interactions energy: -150.631 where: short stacking energy: -84.062 Base-Backbone interact. energy: 1.194 local terms energy: -96.261494 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -13.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -332.895559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.895559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.895559 (E_RNA) where: Base-Base interactions energy: -214.888 where: short stacking energy: -105.028 Base-Backbone interact. energy: -1.092 local terms energy: -116.915889 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -25.199 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: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -156.286101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.286101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.286101 (E_RNA) where: Base-Base interactions energy: -56.087 where: short stacking energy: -46.903 Base-Backbone interact. energy: -0.343 local terms energy: -99.855864 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -8.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -490.861272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.861272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.861272 (E_RNA) where: Base-Base interactions energy: -349.445 where: short stacking energy: -153.657 Base-Backbone interact. energy: 0.764 local terms energy: -142.180682 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -33.352 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: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -522.674210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.674210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.674210 (E_RNA) where: Base-Base interactions energy: -366.771 where: short stacking energy: -152.130 Base-Backbone interact. energy: -0.654 local terms energy: -155.249048 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -466.462676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.462676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.462676 (E_RNA) where: Base-Base interactions energy: -310.037 where: short stacking energy: -140.699 Base-Backbone interact. energy: 0.590 local terms energy: -157.015875 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -455.057530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.057530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.057530 (E_RNA) where: Base-Base interactions energy: -311.311 where: short stacking energy: -155.841 Base-Backbone interact. energy: -0.064 local terms energy: -143.681940 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -43.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -414.639748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.639748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.639748 (E_RNA) where: Base-Base interactions energy: -271.171 where: short stacking energy: -125.712 Base-Backbone interact. energy: -0.372 local terms energy: -143.096136 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -33.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -423.588228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.588228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.588228 (E_RNA) where: Base-Base interactions energy: -307.598 where: short stacking energy: -131.622 Base-Backbone interact. energy: -0.764 local terms energy: -115.225891 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -364.997218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.997218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.997218 (E_RNA) where: Base-Base interactions energy: -243.662 where: short stacking energy: -113.491 Base-Backbone interact. energy: -1.003 local terms energy: -120.331619 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -28.060 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: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -334.888556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.888556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.888556 (E_RNA) where: Base-Base interactions energy: -219.078 where: short stacking energy: -89.902 Base-Backbone interact. energy: -0.203 local terms energy: -115.607207 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -18.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -272.800682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.800682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.800682 (E_RNA) where: Base-Base interactions energy: -174.882 where: short stacking energy: -80.113 Base-Backbone interact. energy: -0.075 local terms energy: -97.843228 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -1.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -138.852042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.852042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.852042 (E_RNA) where: Base-Base interactions energy: -53.514 where: short stacking energy: -53.514 Base-Backbone interact. energy: -0.586 local terms energy: -84.752509 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -5.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -527.501855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.501855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.501855 (E_RNA) where: Base-Base interactions energy: -366.856 where: short stacking energy: -155.430 Base-Backbone interact. energy: 0.531 local terms energy: -161.176899 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -43.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -489.186061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.186061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.186061 (E_RNA) where: Base-Base interactions energy: -327.537 where: short stacking energy: -135.690 Base-Backbone interact. energy: -0.883 local terms energy: -160.765682 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -37.058 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: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -461.003924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.003924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.003924 (E_RNA) where: Base-Base interactions energy: -304.675 where: short stacking energy: -156.078 Base-Backbone interact. energy: 1.267 local terms energy: -157.595519 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -41.658 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: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -453.159860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.159860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.159860 (E_RNA) where: Base-Base interactions energy: -314.439 where: short stacking energy: -137.628 Base-Backbone interact. energy: -0.330 local terms energy: -138.391180 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -424.162925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.162925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.162925 (E_RNA) where: Base-Base interactions energy: -291.923 where: short stacking energy: -121.332 Base-Backbone interact. energy: -0.218 local terms energy: -132.022198 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -30.446 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: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -399.274391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.274391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.274391 (E_RNA) where: Base-Base interactions energy: -263.521 where: short stacking energy: -120.732 Base-Backbone interact. energy: -0.630 local terms energy: -135.123531 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -32.840 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: 354 Temperature: 1.200000 Total energy: -359.105529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.105529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.105529 (E_RNA) where: Base-Base interactions energy: -236.693 where: short stacking energy: -102.514 Base-Backbone interact. energy: -0.335 local terms energy: -122.077599 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -23.150 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: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -344.822526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.822526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.822526 (E_RNA) where: Base-Base interactions energy: -231.566 where: short stacking energy: -111.816 Base-Backbone interact. energy: -0.475 local terms energy: -112.781149 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -11.678 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -26.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -306.485917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.485917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.485917 (E_RNA) where: Base-Base interactions energy: -191.618 where: short stacking energy: -82.764 Base-Backbone interact. energy: -0.108 local terms energy: -114.759267 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -18.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -146.695977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.695977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.695977 (E_RNA) where: Base-Base interactions energy: -52.124 where: short stacking energy: -52.124 Base-Backbone interact. energy: -0.185 local terms energy: -94.386705 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -8.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -531.589078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.589078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.589078 (E_RNA) where: Base-Base interactions energy: -374.868 where: short stacking energy: -154.712 Base-Backbone interact. energy: -0.629 local terms energy: -156.092303 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -43.836 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: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -498.340608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.340608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.340608 (E_RNA) where: Base-Base interactions energy: -350.894 where: short stacking energy: -152.786 Base-Backbone interact. energy: 2.117 local terms energy: -149.564059 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -37.612 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: 355 Temperature: 1.000000 Total energy: -466.027642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.027642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.027642 (E_RNA) where: Base-Base interactions energy: -312.258 where: short stacking energy: -133.758 Base-Backbone interact. energy: -0.767 local terms energy: -153.002649 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -30.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -447.597789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.597789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.597789 (E_RNA) where: Base-Base interactions energy: -300.632 where: short stacking energy: -135.171 Base-Backbone interact. energy: 0.299 local terms energy: -147.264907 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -422.225923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.225923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.225923 (E_RNA) where: Base-Base interactions energy: -269.856 where: short stacking energy: -129.450 Base-Backbone interact. energy: -0.507 local terms energy: -151.862770 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -387.683481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.683481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.683481 (E_RNA) where: Base-Base interactions energy: -258.367 where: short stacking energy: -116.752 Base-Backbone interact. energy: 0.030 local terms energy: -129.346350 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -27.163 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: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -371.484575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.484575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.484575 (E_RNA) where: Base-Base interactions energy: -235.763 where: short stacking energy: -108.071 Base-Backbone interact. energy: -0.210 local terms energy: -135.511012 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -27.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -356.826313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.826313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.826313 (E_RNA) where: Base-Base interactions energy: -226.110 where: short stacking energy: -108.011 Base-Backbone interact. energy: -0.047 local terms energy: -130.669470 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -19.313 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: 355 Temperature: 1.300000 Total energy: -219.053571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.053571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.053571 (E_RNA) where: Base-Base interactions energy: -130.636 where: short stacking energy: -61.231 Base-Backbone interact. energy: -0.782 local terms energy: -87.635440 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -1.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -201.359016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.359016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.359016 (E_RNA) where: Base-Base interactions energy: -112.219 where: short stacking energy: -57.967 Base-Backbone interact. energy: -0.283 local terms energy: -88.856799 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -6.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -526.878142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.878142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.878142 (E_RNA) where: Base-Base interactions energy: -381.123 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.718 local terms energy: -145.037477 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -487.281702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.281702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.281702 (E_RNA) where: Base-Base interactions energy: -335.629 where: short stacking energy: -143.247 Base-Backbone interact. energy: -0.295 local terms energy: -151.357623 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -35.776 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: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -479.899053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.899053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.899053 (E_RNA) where: Base-Base interactions energy: -324.983 where: short stacking energy: -153.232 Base-Backbone interact. energy: 0.855 local terms energy: -155.771211 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -447.557876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.557876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.557876 (E_RNA) where: Base-Base interactions energy: -304.543 where: short stacking energy: -131.986 Base-Backbone interact. energy: -0.227 local terms energy: -142.787885 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -35.604 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: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -400.999099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.999099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.999099 (E_RNA) where: Base-Base interactions energy: -262.093 where: short stacking energy: -116.094 Base-Backbone interact. energy: 0.013 local terms energy: -138.918891 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -27.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -407.575631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.575631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.575631 (E_RNA) where: Base-Base interactions energy: -283.298 where: short stacking energy: -123.056 Base-Backbone interact. energy: -0.056 local terms energy: -124.221794 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -30.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -358.182360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.182360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.182360 (E_RNA) where: Base-Base interactions energy: -233.964 where: short stacking energy: -102.994 Base-Backbone interact. energy: 0.518 local terms energy: -124.736623 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -21.754 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: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -349.868094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.868094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.868094 (E_RNA) where: Base-Base interactions energy: -242.462 where: short stacking energy: -94.152 Base-Backbone interact. energy: -0.834 local terms energy: -106.571728 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -22.226 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: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -234.444162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.444162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.444162 (E_RNA) where: Base-Base interactions energy: -137.932 where: short stacking energy: -66.679 Base-Backbone interact. energy: -0.416 local terms energy: -96.096483 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -3.949 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: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -183.476958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.476958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.476958 (E_RNA) where: Base-Base interactions energy: -94.937 where: short stacking energy: -49.823 Base-Backbone interact. energy: -2.371 local terms energy: -86.169003 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -5.565 tors. eta vs tors. theta energy: -4.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -531.419637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.419637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.419637 (E_RNA) where: Base-Base interactions energy: -381.313 where: short stacking energy: -158.686 Base-Backbone interact. energy: -0.948 local terms energy: -149.158016 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -493.792436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.792436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.792436 (E_RNA) where: Base-Base interactions energy: -339.960 where: short stacking energy: -141.866 Base-Backbone interact. energy: -1.528 local terms energy: -152.303885 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -480.224050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.224050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.224050 (E_RNA) where: Base-Base interactions energy: -338.223 where: short stacking energy: -140.943 Base-Backbone interact. energy: -1.275 local terms energy: -140.726653 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -33.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -436.669165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.669165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.669165 (E_RNA) where: Base-Base interactions energy: -302.557 where: short stacking energy: -127.853 Base-Backbone interact. energy: -0.147 local terms energy: -133.965013 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -31.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -403.089693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.089693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.089693 (E_RNA) where: Base-Base interactions energy: -259.563 where: short stacking energy: -121.737 Base-Backbone interact. energy: -0.015 local terms energy: -143.511211 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -36.792 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: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -406.025668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.025668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.025668 (E_RNA) where: Base-Base interactions energy: -262.290 where: short stacking energy: -123.714 Base-Backbone interact. energy: -0.808 local terms energy: -142.927439 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -342.401914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.401914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.401914 (E_RNA) where: Base-Base interactions energy: -229.860 where: short stacking energy: -83.091 Base-Backbone interact. energy: -0.702 local terms energy: -111.839440 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -20.518 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: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -341.955755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.955755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.955755 (E_RNA) where: Base-Base interactions energy: -226.101 where: short stacking energy: -94.757 Base-Backbone interact. energy: -0.945 local terms energy: -114.909807 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -18.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -207.690879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.690879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.690879 (E_RNA) where: Base-Base interactions energy: -124.851 where: short stacking energy: -56.733 Base-Backbone interact. energy: -1.372 local terms energy: -81.468276 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -1.297 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: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -168.114208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.114208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.114208 (E_RNA) where: Base-Base interactions energy: -62.316 where: short stacking energy: -39.481 Base-Backbone interact. energy: -0.229 local terms energy: -105.569158 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: 3.167 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: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -533.536662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.536662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.536662 (E_RNA) where: Base-Base interactions energy: -376.649 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.463 local terms energy: -156.425335 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -44.117 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: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -484.548491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.548491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.548491 (E_RNA) where: Base-Base interactions energy: -331.740 where: short stacking energy: -156.742 Base-Backbone interact. energy: -0.652 local terms energy: -152.156942 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -44.840 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: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -467.930089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.930089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.930089 (E_RNA) where: Base-Base interactions energy: -319.868 where: short stacking energy: -131.901 Base-Backbone interact. energy: 2.953 local terms energy: -151.014930 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -33.762 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: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -457.989355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.989355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.989355 (E_RNA) where: Base-Base interactions energy: -316.136 where: short stacking energy: -147.106 Base-Backbone interact. energy: -0.198 local terms energy: -141.654850 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -42.376 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: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -428.389605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.389605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.389605 (E_RNA) where: Base-Base interactions energy: -276.393 where: short stacking energy: -125.066 Base-Backbone interact. energy: -0.680 local terms energy: -151.316185 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -404.114885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.114885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.114885 (E_RNA) where: Base-Base interactions energy: -268.944 where: short stacking energy: -124.528 Base-Backbone interact. energy: -0.180 local terms energy: -134.991128 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -347.055127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.055127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.055127 (E_RNA) where: Base-Base interactions energy: -227.160 where: short stacking energy: -110.171 Base-Backbone interact. energy: -0.052 local terms energy: -119.843648 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -25.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -350.015403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.015403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.015403 (E_RNA) where: Base-Base interactions energy: -224.958 where: short stacking energy: -116.445 Base-Backbone interact. energy: -1.776 local terms energy: -123.281701 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -26.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -248.692848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.692848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.692848 (E_RNA) where: Base-Base interactions energy: -140.245 where: short stacking energy: -77.596 Base-Backbone interact. energy: 0.083 local terms energy: -108.530358 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -14.551 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: 358 Temperature: 1.350000 Total energy: -144.157962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.157962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.157962 (E_RNA) where: Base-Base interactions energy: -49.347 where: short stacking energy: -45.338 Base-Backbone interact. energy: -0.366 local terms energy: -94.445455 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -1.251 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: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -521.156020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.156020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.156020 (E_RNA) where: Base-Base interactions energy: -362.621 where: short stacking energy: -148.064 Base-Backbone interact. energy: -0.784 local terms energy: -157.751287 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -486.667683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.667683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.667683 (E_RNA) where: Base-Base interactions energy: -329.864 where: short stacking energy: -156.395 Base-Backbone interact. energy: -1.119 local terms energy: -155.684791 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -43.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -461.677304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.677304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.677304 (E_RNA) where: Base-Base interactions energy: -310.535 where: short stacking energy: -137.379 Base-Backbone interact. energy: -0.269 local terms energy: -150.873079 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -37.053 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: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -441.725594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.725594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.725594 (E_RNA) where: Base-Base interactions energy: -295.209 where: short stacking energy: -136.051 Base-Backbone interact. energy: 2.620 local terms energy: -149.135968 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -19.432 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: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -427.033840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.033840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.033840 (E_RNA) where: Base-Base interactions energy: -282.437 where: short stacking energy: -127.856 Base-Backbone interact. energy: 0.151 local terms energy: -144.747971 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -418.197495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.197495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.197495 (E_RNA) where: Base-Base interactions energy: -277.906 where: short stacking energy: -131.018 Base-Backbone interact. energy: -0.252 local terms energy: -140.040391 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -35.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -330.774019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.774019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.774019 (E_RNA) where: Base-Base interactions energy: -217.900 where: short stacking energy: -100.240 Base-Backbone interact. energy: 0.799 local terms energy: -113.673094 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -24.412 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: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -335.007060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.007060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.007060 (E_RNA) where: Base-Base interactions energy: -211.096 where: short stacking energy: -111.704 Base-Backbone interact. energy: -0.180 local terms energy: -123.731380 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -27.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -255.176278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.176278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.176278 (E_RNA) where: Base-Base interactions energy: -149.461 where: short stacking energy: -65.138 Base-Backbone interact. energy: -0.632 local terms energy: -105.083735 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -12.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -158.440188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.440188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.440188 (E_RNA) where: Base-Base interactions energy: -46.618 where: short stacking energy: -46.555 Base-Backbone interact. energy: -0.772 local terms energy: -111.050339 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -4.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -522.265456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.265456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.265456 (E_RNA) where: Base-Base interactions energy: -362.273 where: short stacking energy: -158.078 Base-Backbone interact. energy: -0.582 local terms energy: -159.410516 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -488.276147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.276147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.276147 (E_RNA) where: Base-Base interactions energy: -327.039 where: short stacking energy: -145.438 Base-Backbone interact. energy: 0.324 local terms energy: -161.560959 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -41.050 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: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -449.652064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.652064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.652064 (E_RNA) where: Base-Base interactions energy: -300.455 where: short stacking energy: -120.879 Base-Backbone interact. energy: 1.384 local terms energy: -150.581147 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -433.386351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.386351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.386351 (E_RNA) where: Base-Base interactions energy: -287.114 where: short stacking energy: -126.333 Base-Backbone interact. energy: -0.282 local terms energy: -145.989785 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -424.164789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.164789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.164789 (E_RNA) where: Base-Base interactions energy: -276.414 where: short stacking energy: -133.958 Base-Backbone interact. energy: -1.950 local terms energy: -145.799839 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -403.493806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.493806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.493806 (E_RNA) where: Base-Base interactions energy: -273.060 where: short stacking energy: -122.653 Base-Backbone interact. energy: -0.064 local terms energy: -130.370516 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -31.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -313.166196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.166196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.166196 (E_RNA) where: Base-Base interactions energy: -195.082 where: short stacking energy: -95.524 Base-Backbone interact. energy: -0.513 local terms energy: -117.571117 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -21.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -298.634780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.634780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.634780 (E_RNA) where: Base-Base interactions energy: -191.219 where: short stacking energy: -85.401 Base-Backbone interact. energy: -1.645 local terms energy: -105.771217 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -15.685 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: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -276.102481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.102481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.102481 (E_RNA) where: Base-Base interactions energy: -162.747 where: short stacking energy: -78.008 Base-Backbone interact. energy: -0.324 local terms energy: -113.031118 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -15.998 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: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -203.503178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.503178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.503178 (E_RNA) where: Base-Base interactions energy: -102.814 where: short stacking energy: -51.832 Base-Backbone interact. energy: -1.147 local terms energy: -99.541368 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -7.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -521.261284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.261284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.261284 (E_RNA) where: Base-Base interactions energy: -364.418 where: short stacking energy: -154.829 Base-Backbone interact. energy: 0.132 local terms energy: -156.975038 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -476.201640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.201640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.201640 (E_RNA) where: Base-Base interactions energy: -322.949 where: short stacking energy: -147.901 Base-Backbone interact. energy: -0.246 local terms energy: -153.006260 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -470.488907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.488907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.488907 (E_RNA) where: Base-Base interactions energy: -304.865 where: short stacking energy: -144.901 Base-Backbone interact. energy: 0.991 local terms energy: -166.614656 where: bonds (distance) C4'-P energy: -34.297 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -449.409647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.409647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.409647 (E_RNA) where: Base-Base interactions energy: -312.556 where: short stacking energy: -139.925 Base-Backbone interact. energy: -1.724 local terms energy: -135.129964 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -31.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -425.684043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.684043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.684043 (E_RNA) where: Base-Base interactions energy: -289.765 where: short stacking energy: -125.031 Base-Backbone interact. energy: -0.327 local terms energy: -135.591813 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -381.196533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.196533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.196533 (E_RNA) where: Base-Base interactions energy: -256.140 where: short stacking energy: -113.378 Base-Backbone interact. energy: -1.007 local terms energy: -124.049185 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -22.330 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: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -310.411433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.411433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.411433 (E_RNA) where: Base-Base interactions energy: -199.065 where: short stacking energy: -87.644 Base-Backbone interact. energy: -0.426 local terms energy: -110.920581 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -12.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -334.662489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.662489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.662489 (E_RNA) where: Base-Base interactions energy: -216.814 where: short stacking energy: -98.776 Base-Backbone interact. energy: -0.835 local terms energy: -117.014417 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -22.798 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: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -285.372610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.372610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.372610 (E_RNA) where: Base-Base interactions energy: -180.774 where: short stacking energy: -90.856 Base-Backbone interact. energy: 2.262 local terms energy: -106.860674 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -16.434 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: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -259.138786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.138786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.138786 (E_RNA) where: Base-Base interactions energy: -151.437 where: short stacking energy: -69.054 Base-Backbone interact. energy: -0.501 local terms energy: -107.200282 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -14.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -522.880102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.880102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.880102 (E_RNA) where: Base-Base interactions energy: -367.029 where: short stacking energy: -154.231 Base-Backbone interact. energy: -1.021 local terms energy: -154.829326 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -40.083 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: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -472.827768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.827768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.827768 (E_RNA) where: Base-Base interactions energy: -322.540 where: short stacking energy: -142.577 Base-Backbone interact. energy: 0.065 local terms energy: -150.353534 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -39.285 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: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -468.292369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.292369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.292369 (E_RNA) where: Base-Base interactions energy: -310.510 where: short stacking energy: -127.495 Base-Backbone interact. energy: 0.148 local terms energy: -157.930164 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -23.703 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: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -461.798189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.798189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.798189 (E_RNA) where: Base-Base interactions energy: -300.558 where: short stacking energy: -140.225 Base-Backbone interact. energy: -0.935 local terms energy: -160.305431 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -43.248 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: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -424.832116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.832116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.832116 (E_RNA) where: Base-Base interactions energy: -291.624 where: short stacking energy: -125.311 Base-Backbone interact. energy: 1.273 local terms energy: -134.481244 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -28.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -395.264789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.264789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.264789 (E_RNA) where: Base-Base interactions energy: -250.790 where: short stacking energy: -111.740 Base-Backbone interact. energy: 0.485 local terms energy: -144.959329 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -33.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -339.924520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.924520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.924520 (E_RNA) where: Base-Base interactions energy: -216.072 where: short stacking energy: -106.252 Base-Backbone interact. energy: 0.313 local terms energy: -124.165683 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -27.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -319.210228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.210228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.210228 (E_RNA) where: Base-Base interactions energy: -210.280 where: short stacking energy: -92.802 Base-Backbone interact. energy: -1.147 local terms energy: -107.783002 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -11.569 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: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -273.726486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.726486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.726486 (E_RNA) where: Base-Base interactions energy: -185.812 where: short stacking energy: -93.565 Base-Backbone interact. energy: -0.029 local terms energy: -87.885473 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -10.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -274.100747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.100747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.100747 (E_RNA) where: Base-Base interactions energy: -168.955 where: short stacking energy: -79.690 Base-Backbone interact. energy: -0.335 local terms energy: -104.810278 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -12.395 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: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -520.068409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.068409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.068409 (E_RNA) where: Base-Base interactions energy: -367.861 where: short stacking energy: -137.239 Base-Backbone interact. energy: -0.557 local terms energy: -151.650772 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -473.219646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.219646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.219646 (E_RNA) where: Base-Base interactions energy: -321.095 where: short stacking energy: -144.746 Base-Backbone interact. energy: -0.044 local terms energy: -152.080737 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -15.094 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: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -475.796169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.796169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.796169 (E_RNA) where: Base-Base interactions energy: -320.808 where: short stacking energy: -150.925 Base-Backbone interact. energy: -0.480 local terms energy: -154.508360 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -38.596 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: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -454.523991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.523991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.523991 (E_RNA) where: Base-Base interactions energy: -305.928 where: short stacking energy: -146.249 Base-Backbone interact. energy: -0.039 local terms energy: -148.556786 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -48.774 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: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -447.673233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.673233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.673233 (E_RNA) where: Base-Base interactions energy: -304.955 where: short stacking energy: -139.378 Base-Backbone interact. energy: -0.204 local terms energy: -142.514178 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -34.532 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: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -408.281667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.281667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.281667 (E_RNA) where: Base-Base interactions energy: -271.521 where: short stacking energy: -127.032 Base-Backbone interact. energy: -0.711 local terms energy: -136.049625 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -32.226 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: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -353.907477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.907477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.907477 (E_RNA) where: Base-Base interactions energy: -228.807 where: short stacking energy: -113.126 Base-Backbone interact. energy: -0.848 local terms energy: -124.252652 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -28.930 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: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -298.722264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.722264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.722264 (E_RNA) where: Base-Base interactions energy: -180.893 where: short stacking energy: -78.967 Base-Backbone interact. energy: 0.603 local terms energy: -118.432483 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -15.232 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: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -252.947863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.947863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.947863 (E_RNA) where: Base-Base interactions energy: -149.410 where: short stacking energy: -73.296 Base-Backbone interact. energy: -0.359 local terms energy: -103.178345 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -9.131 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: 363 Temperature: 1.350000 Total energy: -305.377232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.377232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.377232 (E_RNA) where: Base-Base interactions energy: -191.899 where: short stacking energy: -88.188 Base-Backbone interact. energy: -0.472 local terms energy: -113.006384 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -18.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -520.734567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.734567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.734567 (E_RNA) where: Base-Base interactions energy: -371.894 where: short stacking energy: -151.894 Base-Backbone interact. energy: -0.861 local terms energy: -147.979169 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -476.405348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.405348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.405348 (E_RNA) where: Base-Base interactions energy: -332.682 where: short stacking energy: -150.768 Base-Backbone interact. energy: -0.194 local terms energy: -143.528936 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -453.528042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.528042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.528042 (E_RNA) where: Base-Base interactions energy: -301.929 where: short stacking energy: -156.722 Base-Backbone interact. energy: -0.240 local terms energy: -151.358884 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -42.066 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: 364 Temperature: 1.050000 Total energy: -445.674277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.674277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.674277 (E_RNA) where: Base-Base interactions energy: -300.068 where: short stacking energy: -120.309 Base-Backbone interact. energy: 1.949 local terms energy: -147.554841 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -451.986309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.986309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.986309 (E_RNA) where: Base-Base interactions energy: -305.951 where: short stacking energy: -134.012 Base-Backbone interact. energy: -0.742 local terms energy: -145.293399 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -428.940454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.940454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.940454 (E_RNA) where: Base-Base interactions energy: -292.930 where: short stacking energy: -134.205 Base-Backbone interact. energy: -0.027 local terms energy: -135.983125 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -334.647243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.647243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.647243 (E_RNA) where: Base-Base interactions energy: -208.377 where: short stacking energy: -102.389 Base-Backbone interact. energy: -0.234 local terms energy: -126.036618 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -21.719 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: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -354.019418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.019418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.019418 (E_RNA) where: Base-Base interactions energy: -217.922 where: short stacking energy: -107.710 Base-Backbone interact. energy: -1.068 local terms energy: -135.029986 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -25.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -308.433321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.433321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.433321 (E_RNA) where: Base-Base interactions energy: -196.441 where: short stacking energy: -95.572 Base-Backbone interact. energy: 0.339 local terms energy: -112.331083 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -24.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -214.196963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.196963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.196963 (E_RNA) where: Base-Base interactions energy: -120.224 where: short stacking energy: -67.038 Base-Backbone interact. energy: -0.044 local terms energy: -93.929083 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -5.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -531.100231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.100231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.100231 (E_RNA) where: Base-Base interactions energy: -372.669 where: short stacking energy: -157.195 Base-Backbone interact. energy: -1.122 local terms energy: -157.309061 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -476.293076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.293076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.293076 (E_RNA) where: Base-Base interactions energy: -324.389 where: short stacking energy: -143.378 Base-Backbone interact. energy: 1.933 local terms energy: -153.837738 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -460.395200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.395200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.395200 (E_RNA) where: Base-Base interactions energy: -288.616 where: short stacking energy: -151.443 Base-Backbone interact. energy: -0.178 local terms energy: -171.601366 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -470.662166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.662166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.662166 (E_RNA) where: Base-Base interactions energy: -321.521 where: short stacking energy: -139.016 Base-Backbone interact. energy: 0.009 local terms energy: -149.150039 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -36.689 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: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -447.873357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.873357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.873357 (E_RNA) where: Base-Base interactions energy: -300.631 where: short stacking energy: -133.444 Base-Backbone interact. energy: -1.009 local terms energy: -146.233242 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -435.759430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.759430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.759430 (E_RNA) where: Base-Base interactions energy: -296.374 where: short stacking energy: -140.347 Base-Backbone interact. energy: -0.075 local terms energy: -139.310990 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -354.929367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.929367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.929367 (E_RNA) where: Base-Base interactions energy: -213.774 where: short stacking energy: -105.290 Base-Backbone interact. energy: -0.264 local terms energy: -140.891502 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -31.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -324.179218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.179218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.179218 (E_RNA) where: Base-Base interactions energy: -204.520 where: short stacking energy: -87.313 Base-Backbone interact. energy: -0.467 local terms energy: -119.191948 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -16.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -305.797691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.797691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.797691 (E_RNA) where: Base-Base interactions energy: -191.194 where: short stacking energy: -94.043 Base-Backbone interact. energy: -0.420 local terms energy: -114.183103 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -20.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -196.029459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.029459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.029459 (E_RNA) where: Base-Base interactions energy: -116.000 where: short stacking energy: -59.518 Base-Backbone interact. energy: -0.215 local terms energy: -79.814919 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -2.334 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: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -513.836273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.836273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.836273 (E_RNA) where: Base-Base interactions energy: -366.712 where: short stacking energy: -148.555 Base-Backbone interact. energy: -1.174 local terms energy: -145.950336 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -41.763 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: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -478.638814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.638814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.638814 (E_RNA) where: Base-Base interactions energy: -326.901 where: short stacking energy: -142.848 Base-Backbone interact. energy: 0.733 local terms energy: -152.471069 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -466.847236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.847236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.847236 (E_RNA) where: Base-Base interactions energy: -320.034 where: short stacking energy: -147.829 Base-Backbone interact. energy: -0.021 local terms energy: -146.791881 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -42.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -451.558022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.558022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.558022 (E_RNA) where: Base-Base interactions energy: -312.914 where: short stacking energy: -146.147 Base-Backbone interact. energy: -0.425 local terms energy: -138.218338 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -439.003588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.003588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.003588 (E_RNA) where: Base-Base interactions energy: -310.001 where: short stacking energy: -141.360 Base-Backbone interact. energy: -0.225 local terms energy: -128.777308 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -431.532649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.532649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.532649 (E_RNA) where: Base-Base interactions energy: -286.540 where: short stacking energy: -130.259 Base-Backbone interact. energy: -0.287 local terms energy: -144.705830 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -37.145 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: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -344.542711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.542711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.542711 (E_RNA) where: Base-Base interactions energy: -223.517 where: short stacking energy: -99.801 Base-Backbone interact. energy: -0.305 local terms energy: -120.720646 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -25.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -319.861845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.861845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.861845 (E_RNA) where: Base-Base interactions energy: -203.795 where: short stacking energy: -103.035 Base-Backbone interact. energy: 0.875 local terms energy: -116.942055 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -25.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -300.175433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.175433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.175433 (E_RNA) where: Base-Base interactions energy: -195.143 where: short stacking energy: -92.338 Base-Backbone interact. energy: 0.244 local terms energy: -105.276326 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -19.789 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: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -195.278991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.278991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.278991 (E_RNA) where: Base-Base interactions energy: -104.281 where: short stacking energy: -56.408 Base-Backbone interact. energy: -0.362 local terms energy: -90.636025 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -2.114 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: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -528.877955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.877955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.877955 (E_RNA) where: Base-Base interactions energy: -384.877 where: short stacking energy: -159.180 Base-Backbone interact. energy: 0.939 local terms energy: -144.939671 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -44.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -481.277995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.277995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.277995 (E_RNA) where: Base-Base interactions energy: -329.488 where: short stacking energy: -141.311 Base-Backbone interact. energy: 0.060 local terms energy: -151.850186 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -470.031483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.031483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.031483 (E_RNA) where: Base-Base interactions energy: -322.716 where: short stacking energy: -145.236 Base-Backbone interact. energy: -0.459 local terms energy: -146.856463 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -37.892 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: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -440.679710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.679710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.679710 (E_RNA) where: Base-Base interactions energy: -294.837 where: short stacking energy: -135.530 Base-Backbone interact. energy: -0.067 local terms energy: -145.774877 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -35.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -419.145109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.145109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.145109 (E_RNA) where: Base-Base interactions energy: -283.829 where: short stacking energy: -126.680 Base-Backbone interact. energy: -0.795 local terms energy: -134.521107 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -34.598 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: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -407.320567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.320567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.320567 (E_RNA) where: Base-Base interactions energy: -266.817 where: short stacking energy: -127.482 Base-Backbone interact. energy: -0.635 local terms energy: -139.868516 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -359.838335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.838335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.838335 (E_RNA) where: Base-Base interactions energy: -240.846 where: short stacking energy: -110.378 Base-Backbone interact. energy: -0.365 local terms energy: -118.627382 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -27.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -333.796379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.796379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.796379 (E_RNA) where: Base-Base interactions energy: -193.713 where: short stacking energy: -108.097 Base-Backbone interact. energy: -1.152 local terms energy: -138.931487 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -322.694954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.694954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.694954 (E_RNA) where: Base-Base interactions energy: -199.719 where: short stacking energy: -104.479 Base-Backbone interact. energy: -0.410 local terms energy: -122.566063 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -29.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -183.249882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.249882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.249882 (E_RNA) where: Base-Base interactions energy: -81.584 where: short stacking energy: -42.643 Base-Backbone interact. energy: -0.720 local terms energy: -100.945334 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -2.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -526.600196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.600196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.600196 (E_RNA) where: Base-Base interactions energy: -367.105 where: short stacking energy: -148.718 Base-Backbone interact. energy: -1.051 local terms energy: -158.443849 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -43.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -476.005369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.005369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.005369 (E_RNA) where: Base-Base interactions energy: -318.737 where: short stacking energy: -139.492 Base-Backbone interact. energy: -0.378 local terms energy: -156.890480 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -471.860758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.860758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.860758 (E_RNA) where: Base-Base interactions energy: -319.350 where: short stacking energy: -148.593 Base-Backbone interact. energy: -1.094 local terms energy: -151.416556 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -437.346922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.346922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.346922 (E_RNA) where: Base-Base interactions energy: -296.947 where: short stacking energy: -135.488 Base-Backbone interact. energy: -0.649 local terms energy: -139.751130 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -33.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -420.706867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.706867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.706867 (E_RNA) where: Base-Base interactions energy: -289.496 where: short stacking energy: -131.880 Base-Backbone interact. energy: 1.167 local terms energy: -132.378399 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -35.446 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: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -413.649914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.649914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.649914 (E_RNA) where: Base-Base interactions energy: -277.905 where: short stacking energy: -131.911 Base-Backbone interact. energy: -0.107 local terms energy: -135.638149 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -373.927760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.927760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.927760 (E_RNA) where: Base-Base interactions energy: -244.688 where: short stacking energy: -109.209 Base-Backbone interact. energy: -0.006 local terms energy: -129.234432 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -24.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -274.172437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.172437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.172437 (E_RNA) where: Base-Base interactions energy: -170.060 where: short stacking energy: -80.251 Base-Backbone interact. energy: 0.936 local terms energy: -105.048780 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -12.908 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: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -276.291565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.291565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.291565 (E_RNA) where: Base-Base interactions energy: -165.050 where: short stacking energy: -74.601 Base-Backbone interact. energy: -0.122 local terms energy: -111.119789 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -12.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -154.549663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.549663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.549663 (E_RNA) where: Base-Base interactions energy: -60.672 where: short stacking energy: -46.840 Base-Backbone interact. energy: -0.245 local terms energy: -93.633606 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: 2.167 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: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -518.893138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.893138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.893138 (E_RNA) where: Base-Base interactions energy: -368.655 where: short stacking energy: -152.187 Base-Backbone interact. energy: -0.838 local terms energy: -149.400325 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -471.274178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.274178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.274178 (E_RNA) where: Base-Base interactions energy: -325.179 where: short stacking energy: -151.439 Base-Backbone interact. energy: -0.088 local terms energy: -146.007589 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -37.013 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: 369 Temperature: 1.000000 Total energy: -471.636633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.636633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.636633 (E_RNA) where: Base-Base interactions energy: -317.447 where: short stacking energy: -143.995 Base-Backbone interact. energy: -0.086 local terms energy: -154.103652 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -447.735057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.735057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.735057 (E_RNA) where: Base-Base interactions energy: -304.622 where: short stacking energy: -143.445 Base-Backbone interact. energy: -0.328 local terms energy: -142.784946 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -34.839 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: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -398.091621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.091621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.091621 (E_RNA) where: Base-Base interactions energy: -268.626 where: short stacking energy: -129.705 Base-Backbone interact. energy: 0.161 local terms energy: -129.627257 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -31.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -420.956767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.956767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.956767 (E_RNA) where: Base-Base interactions energy: -263.620 where: short stacking energy: -133.605 Base-Backbone interact. energy: 0.157 local terms energy: -157.494125 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -338.739227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.739227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.739227 (E_RNA) where: Base-Base interactions energy: -226.037 where: short stacking energy: -83.254 Base-Backbone interact. energy: 1.106 local terms energy: -113.808854 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -13.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -307.376475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.376475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.376475 (E_RNA) where: Base-Base interactions energy: -197.002 where: short stacking energy: -96.957 Base-Backbone interact. energy: 1.285 local terms energy: -111.659551 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -20.579 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: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -265.456472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.456472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.456472 (E_RNA) where: Base-Base interactions energy: -154.986 where: short stacking energy: -76.328 Base-Backbone interact. energy: 0.367 local terms energy: -110.837368 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -13.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -160.071868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.071868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.071868 (E_RNA) where: Base-Base interactions energy: -54.732 where: short stacking energy: -50.829 Base-Backbone interact. energy: 0.621 local terms energy: -105.961224 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -4.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -521.372717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.372717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.372717 (E_RNA) where: Base-Base interactions energy: -370.877 where: short stacking energy: -153.826 Base-Backbone interact. energy: 0.560 local terms energy: -151.055753 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -479.509319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.509319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.509319 (E_RNA) where: Base-Base interactions energy: -334.336 where: short stacking energy: -157.847 Base-Backbone interact. energy: -0.134 local terms energy: -145.038883 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -457.135510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.135510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.135510 (E_RNA) where: Base-Base interactions energy: -308.727 where: short stacking energy: -128.629 Base-Backbone interact. energy: -0.819 local terms energy: -147.589274 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -30.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -445.917311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.917311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.917311 (E_RNA) where: Base-Base interactions energy: -297.917 where: short stacking energy: -127.410 Base-Backbone interact. energy: -0.492 local terms energy: -147.507888 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -410.053179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.053179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.053179 (E_RNA) where: Base-Base interactions energy: -266.938 where: short stacking energy: -130.603 Base-Backbone interact. energy: -0.517 local terms energy: -142.598117 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -34.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -429.781627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.781627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.781627 (E_RNA) where: Base-Base interactions energy: -276.711 where: short stacking energy: -132.975 Base-Backbone interact. energy: -0.214 local terms energy: -152.856954 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -39.320 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: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -357.385357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.385357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.385357 (E_RNA) where: Base-Base interactions energy: -234.462 where: short stacking energy: -100.444 Base-Backbone interact. energy: -0.890 local terms energy: -122.032595 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -18.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -293.074580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.074580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.074580 (E_RNA) where: Base-Base interactions energy: -172.191 where: short stacking energy: -87.198 Base-Backbone interact. energy: -0.068 local terms energy: -120.815465 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -17.904 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: 370 Temperature: 1.300000 Total energy: -300.933453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.933453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.933453 (E_RNA) where: Base-Base interactions energy: -196.480 where: short stacking energy: -103.019 Base-Backbone interact. energy: 0.157 local terms energy: -104.609968 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -11.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -151.544254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.544254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.544254 (E_RNA) where: Base-Base interactions energy: -50.480 where: short stacking energy: -47.230 Base-Backbone interact. energy: -0.228 local terms energy: -100.836210 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -4.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -514.812899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.812899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.812899 (E_RNA) where: Base-Base interactions energy: -358.227 where: short stacking energy: -143.392 Base-Backbone interact. energy: -0.616 local terms energy: -155.969989 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -469.822746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.822746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.822746 (E_RNA) where: Base-Base interactions energy: -316.352 where: short stacking energy: -141.952 Base-Backbone interact. energy: -0.959 local terms energy: -152.512309 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -470.874521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.874521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.874521 (E_RNA) where: Base-Base interactions energy: -318.880 where: short stacking energy: -146.590 Base-Backbone interact. energy: -0.260 local terms energy: -151.734773 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -465.651707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.651707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.651707 (E_RNA) where: Base-Base interactions energy: -324.805 where: short stacking energy: -142.750 Base-Backbone interact. energy: -0.058 local terms energy: -140.789420 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -412.226037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.226037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.226037 (E_RNA) where: Base-Base interactions energy: -273.656 where: short stacking energy: -119.962 Base-Backbone interact. energy: 1.369 local terms energy: -139.938874 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -26.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -403.603156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.603156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.603156 (E_RNA) where: Base-Base interactions energy: -272.635 where: short stacking energy: -133.105 Base-Backbone interact. energy: -0.010 local terms energy: -130.957832 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -34.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -358.283914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.283914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.283914 (E_RNA) where: Base-Base interactions energy: -242.481 where: short stacking energy: -108.901 Base-Backbone interact. energy: -0.853 local terms energy: -114.949497 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -24.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -299.099427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.099427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.099427 (E_RNA) where: Base-Base interactions energy: -182.512 where: short stacking energy: -94.920 Base-Backbone interact. energy: -0.358 local terms energy: -116.229871 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -16.703 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: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -307.983204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.983204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.983204 (E_RNA) where: Base-Base interactions energy: -200.071 where: short stacking energy: -82.585 Base-Backbone interact. energy: 1.333 local terms energy: -109.245342 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -15.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -150.161142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.161142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.161142 (E_RNA) where: Base-Base interactions energy: -54.389 where: short stacking energy: -43.006 Base-Backbone interact. energy: -0.453 local terms energy: -95.319223 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: 0.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -522.639583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.639583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.639583 (E_RNA) where: Base-Base interactions energy: -381.343 where: short stacking energy: -157.522 Base-Backbone interact. energy: 0.075 local terms energy: -141.371307 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -42.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -458.859988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.859988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.859988 (E_RNA) where: Base-Base interactions energy: -308.386 where: short stacking energy: -132.312 Base-Backbone interact. energy: -0.549 local terms energy: -149.925309 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -37.501 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: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -476.301044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.301044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.301044 (E_RNA) where: Base-Base interactions energy: -329.210 where: short stacking energy: -145.654 Base-Backbone interact. energy: 0.335 local terms energy: -147.426190 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -450.829248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.829248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.829248 (E_RNA) where: Base-Base interactions energy: -310.022 where: short stacking energy: -149.161 Base-Backbone interact. energy: -0.575 local terms energy: -140.232148 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -42.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -410.066989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.066989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.066989 (E_RNA) where: Base-Base interactions energy: -271.694 where: short stacking energy: -128.177 Base-Backbone interact. energy: -0.825 local terms energy: -137.548262 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -27.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -394.040925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.040925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.040925 (E_RNA) where: Base-Base interactions energy: -266.878 where: short stacking energy: -127.882 Base-Backbone interact. energy: -0.549 local terms energy: -126.613201 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -34.051 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: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -331.767984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.767984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.767984 (E_RNA) where: Base-Base interactions energy: -204.696 where: short stacking energy: -130.237 Base-Backbone interact. energy: -0.043 local terms energy: -127.029426 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -5.215 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: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -369.884869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.884869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.884869 (E_RNA) where: Base-Base interactions energy: -248.203 where: short stacking energy: -112.743 Base-Backbone interact. energy: -0.094 local terms energy: -121.588500 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -267.224821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.224821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.224821 (E_RNA) where: Base-Base interactions energy: -171.521 where: short stacking energy: -80.451 Base-Backbone interact. energy: -0.063 local terms energy: -95.640734 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -11.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -141.264573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.264573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.264573 (E_RNA) where: Base-Base interactions energy: -45.538 where: short stacking energy: -40.958 Base-Backbone interact. energy: -0.386 local terms energy: -95.340133 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: 0.834 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: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -524.880281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.880281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.880281 (E_RNA) where: Base-Base interactions energy: -369.860 where: short stacking energy: -149.930 Base-Backbone interact. energy: -0.468 local terms energy: -154.551674 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -38.831 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: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -475.778812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.778812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.778812 (E_RNA) where: Base-Base interactions energy: -319.188 where: short stacking energy: -153.226 Base-Backbone interact. energy: 0.660 local terms energy: -157.250904 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -468.327344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.327344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.327344 (E_RNA) where: Base-Base interactions energy: -323.598 where: short stacking energy: -152.537 Base-Backbone interact. energy: -0.036 local terms energy: -144.693636 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -452.839150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.839150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.839150 (E_RNA) where: Base-Base interactions energy: -315.052 where: short stacking energy: -138.258 Base-Backbone interact. energy: 2.267 local terms energy: -140.053692 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -34.185 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: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -408.413055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.413055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.413055 (E_RNA) where: Base-Base interactions energy: -279.294 where: short stacking energy: -136.391 Base-Backbone interact. energy: -1.030 local terms energy: -128.089837 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -26.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -408.547668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.547668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.547668 (E_RNA) where: Base-Base interactions energy: -275.335 where: short stacking energy: -135.148 Base-Backbone interact. energy: 0.334 local terms energy: -133.546085 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -32.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -346.474952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.474952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.474952 (E_RNA) where: Base-Base interactions energy: -221.910 where: short stacking energy: -115.014 Base-Backbone interact. energy: 0.601 local terms energy: -125.166268 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -30.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -340.963632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.963632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.963632 (E_RNA) where: Base-Base interactions energy: -216.990 where: short stacking energy: -95.963 Base-Backbone interact. energy: -0.314 local terms energy: -123.659437 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -20.704 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: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -288.551907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.551907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.551907 (E_RNA) where: Base-Base interactions energy: -181.624 where: short stacking energy: -92.316 Base-Backbone interact. energy: -0.097 local terms energy: -106.831879 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -20.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -134.416871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.416871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.416871 (E_RNA) where: Base-Base interactions energy: -41.834 where: short stacking energy: -38.385 Base-Backbone interact. energy: -0.481 local terms energy: -92.101047 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -2.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -512.513495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.513495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.513495 (E_RNA) where: Base-Base interactions energy: -364.986 where: short stacking energy: -147.232 Base-Backbone interact. energy: -0.767 local terms energy: -146.760584 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -14.970 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: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -460.904230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.904230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.904230 (E_RNA) where: Base-Base interactions energy: -313.855 where: short stacking energy: -143.173 Base-Backbone interact. energy: -0.376 local terms energy: -146.673868 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -459.549822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.549822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.549822 (E_RNA) where: Base-Base interactions energy: -309.458 where: short stacking energy: -135.645 Base-Backbone interact. energy: -0.932 local terms energy: -149.159650 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -37.933 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: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -453.715685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.715685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.715685 (E_RNA) where: Base-Base interactions energy: -310.531 where: short stacking energy: -131.902 Base-Backbone interact. energy: -0.223 local terms energy: -142.961293 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -422.069891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.069891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.069891 (E_RNA) where: Base-Base interactions energy: -272.671 where: short stacking energy: -121.663 Base-Backbone interact. energy: -0.124 local terms energy: -149.274073 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -19.807 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: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -398.383179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.383179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.383179 (E_RNA) where: Base-Base interactions energy: -264.039 where: short stacking energy: -130.126 Base-Backbone interact. energy: -0.191 local terms energy: -134.152331 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -328.784091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.784091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.784091 (E_RNA) where: Base-Base interactions energy: -206.719 where: short stacking energy: -97.135 Base-Backbone interact. energy: -1.546 local terms energy: -120.519748 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -19.522 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: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -312.195444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.195444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.195444 (E_RNA) where: Base-Base interactions energy: -187.890 where: short stacking energy: -100.813 Base-Backbone interact. energy: -0.713 local terms energy: -123.592212 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -20.977 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: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -282.693453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.693453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.693453 (E_RNA) where: Base-Base interactions energy: -170.927 where: short stacking energy: -96.965 Base-Backbone interact. energy: -0.148 local terms energy: -111.618289 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -16.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -149.620718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.620718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.620718 (E_RNA) where: Base-Base interactions energy: -55.342 where: short stacking energy: -53.242 Base-Backbone interact. energy: -0.125 local terms energy: -94.153803 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -10.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -521.900597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.900597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.900597 (E_RNA) where: Base-Base interactions energy: -371.098 where: short stacking energy: -154.258 Base-Backbone interact. energy: -0.751 local terms energy: -150.051698 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -44.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -471.213686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.213686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.213686 (E_RNA) where: Base-Base interactions energy: -321.508 where: short stacking energy: -142.768 Base-Backbone interact. energy: -1.085 local terms energy: -148.620640 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -462.595434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.595434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.595434 (E_RNA) where: Base-Base interactions energy: -304.124 where: short stacking energy: -138.601 Base-Backbone interact. energy: -0.208 local terms energy: -158.263167 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -38.633 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: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -413.251747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.251747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.251747 (E_RNA) where: Base-Base interactions energy: -263.445 where: short stacking energy: -121.420 Base-Backbone interact. energy: -1.525 local terms energy: -148.282368 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -442.334805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.334805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.334805 (E_RNA) where: Base-Base interactions energy: -304.077 where: short stacking energy: -138.621 Base-Backbone interact. energy: -0.262 local terms energy: -137.995826 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -33.042 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: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -406.335625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.335625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.335625 (E_RNA) where: Base-Base interactions energy: -260.390 where: short stacking energy: -125.601 Base-Backbone interact. energy: -0.026 local terms energy: -145.919469 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -25.357 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: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -342.196304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.196304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.196304 (E_RNA) where: Base-Base interactions energy: -218.047 where: short stacking energy: -100.935 Base-Backbone interact. energy: 0.422 local terms energy: -124.571268 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -317.962748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.962748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.962748 (E_RNA) where: Base-Base interactions energy: -206.865 where: short stacking energy: -104.039 Base-Backbone interact. energy: -1.095 local terms energy: -110.002498 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -22.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -266.767500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.767500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.767500 (E_RNA) where: Base-Base interactions energy: -165.429 where: short stacking energy: -80.245 Base-Backbone interact. energy: -0.279 local terms energy: -101.059414 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -11.483 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: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -149.555789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.555789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.555789 (E_RNA) where: Base-Base interactions energy: -48.882 where: short stacking energy: -44.459 Base-Backbone interact. energy: -0.254 local terms energy: -100.419639 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -3.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -519.664526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.664526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.664526 (E_RNA) where: Base-Base interactions energy: -369.491 where: short stacking energy: -158.354 Base-Backbone interact. energy: -0.767 local terms energy: -149.406829 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -474.563872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.563872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.563872 (E_RNA) where: Base-Base interactions energy: -318.213 where: short stacking energy: -145.751 Base-Backbone interact. energy: -0.589 local terms energy: -155.762219 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -20.706 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: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -475.984367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.984367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.984367 (E_RNA) where: Base-Base interactions energy: -325.419 where: short stacking energy: -144.139 Base-Backbone interact. energy: -0.834 local terms energy: -149.731526 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -414.966013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.966013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.966013 (E_RNA) where: Base-Base interactions energy: -281.742 where: short stacking energy: -133.336 Base-Backbone interact. energy: -0.161 local terms energy: -133.063329 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -432.352613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.352613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.352613 (E_RNA) where: Base-Base interactions energy: -291.321 where: short stacking energy: -130.307 Base-Backbone interact. energy: -0.983 local terms energy: -140.047889 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -33.880 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: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -390.340653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.340653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.340653 (E_RNA) where: Base-Base interactions energy: -254.817 where: short stacking energy: -130.263 Base-Backbone interact. energy: -0.230 local terms energy: -135.293195 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -34.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -355.362524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.362524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.362524 (E_RNA) where: Base-Base interactions energy: -233.258 where: short stacking energy: -96.666 Base-Backbone interact. energy: 0.108 local terms energy: -122.212661 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -20.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -333.886579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.886579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.886579 (E_RNA) where: Base-Base interactions energy: -214.907 where: short stacking energy: -95.099 Base-Backbone interact. energy: -0.305 local terms energy: -118.674843 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -14.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -291.163977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.163977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.163977 (E_RNA) where: Base-Base interactions energy: -175.612 where: short stacking energy: -78.703 Base-Backbone interact. energy: 0.077 local terms energy: -115.628353 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -12.166 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: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -154.082463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.082463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.082463 (E_RNA) where: Base-Base interactions energy: -46.614 where: short stacking energy: -38.076 Base-Backbone interact. energy: -0.446 local terms energy: -107.021507 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -3.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -525.664268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.664268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.664268 (E_RNA) where: Base-Base interactions energy: -368.367 where: short stacking energy: -155.554 Base-Backbone interact. energy: -0.270 local terms energy: -157.026853 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -468.216043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.216043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.216043 (E_RNA) where: Base-Base interactions energy: -311.604 where: short stacking energy: -144.714 Base-Backbone interact. energy: 0.733 local terms energy: -157.345539 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -20.886 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: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -472.015276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.015276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.015276 (E_RNA) where: Base-Base interactions energy: -316.309 where: short stacking energy: -148.468 Base-Backbone interact. energy: -0.256 local terms energy: -155.449896 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -42.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -441.982605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.982605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.982605 (E_RNA) where: Base-Base interactions energy: -292.140 where: short stacking energy: -142.347 Base-Backbone interact. energy: -0.046 local terms energy: -149.796624 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -423.240887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.240887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.240887 (E_RNA) where: Base-Base interactions energy: -280.918 where: short stacking energy: -133.422 Base-Backbone interact. energy: 1.413 local terms energy: -143.736261 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -31.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -401.895157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.895157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.895157 (E_RNA) where: Base-Base interactions energy: -266.197 where: short stacking energy: -137.710 Base-Backbone interact. energy: -0.009 local terms energy: -135.689126 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -350.155077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.155077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.155077 (E_RNA) where: Base-Base interactions energy: -233.635 where: short stacking energy: -106.582 Base-Backbone interact. energy: 0.914 local terms energy: -117.433720 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -27.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -299.523898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.523898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.523898 (E_RNA) where: Base-Base interactions energy: -184.565 where: short stacking energy: -99.570 Base-Backbone interact. energy: -0.831 local terms energy: -114.128049 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -29.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -341.047375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.047375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.047375 (E_RNA) where: Base-Base interactions energy: -233.147 where: short stacking energy: -95.158 Base-Backbone interact. energy: 1.002 local terms energy: -108.902689 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -15.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -156.092273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.092273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.092273 (E_RNA) where: Base-Base interactions energy: -62.244 where: short stacking energy: -58.447 Base-Backbone interact. energy: -0.165 local terms energy: -93.683138 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -3.785 tors. eta vs tors. theta energy: -3.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -524.784409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.784409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.784409 (E_RNA) where: Base-Base interactions energy: -375.935 where: short stacking energy: -163.579 Base-Backbone interact. energy: -0.692 local terms energy: -148.157248 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -479.885600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.885600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.885600 (E_RNA) where: Base-Base interactions energy: -332.442 where: short stacking energy: -153.677 Base-Backbone interact. energy: -0.036 local terms energy: -147.407177 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -20.429 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: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -461.471701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.471701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.471701 (E_RNA) where: Base-Base interactions energy: -324.952 where: short stacking energy: -144.636 Base-Backbone interact. energy: 1.288 local terms energy: -137.807976 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -40.243 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: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -422.620758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.620758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.620758 (E_RNA) where: Base-Base interactions energy: -271.433 where: short stacking energy: -140.751 Base-Backbone interact. energy: -0.354 local terms energy: -150.833739 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -37.060 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: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -431.919550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.919550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.919550 (E_RNA) where: Base-Base interactions energy: -295.226 where: short stacking energy: -125.499 Base-Backbone interact. energy: -0.466 local terms energy: -136.227842 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -424.890515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.890515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.890515 (E_RNA) where: Base-Base interactions energy: -277.750 where: short stacking energy: -126.422 Base-Backbone interact. energy: -0.252 local terms energy: -146.888349 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -345.601411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.601411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.601411 (E_RNA) where: Base-Base interactions energy: -209.949 where: short stacking energy: -101.878 Base-Backbone interact. energy: -0.107 local terms energy: -135.544979 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -27.694 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: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -292.605813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.605813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.605813 (E_RNA) where: Base-Base interactions energy: -179.653 where: short stacking energy: -88.538 Base-Backbone interact. energy: 0.147 local terms energy: -113.100019 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -20.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -316.898279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.898279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.898279 (E_RNA) where: Base-Base interactions energy: -220.826 where: short stacking energy: -100.435 Base-Backbone interact. energy: -0.632 local terms energy: -95.440303 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -22.062 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: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -143.803477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.803477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.803477 (E_RNA) where: Base-Base interactions energy: -52.384 where: short stacking energy: -42.359 Base-Backbone interact. energy: 0.256 local terms energy: -91.675888 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: 0.685 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: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -521.890747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.890747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.890747 (E_RNA) where: Base-Base interactions energy: -369.895 where: short stacking energy: -155.293 Base-Backbone interact. energy: -0.332 local terms energy: -151.664006 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -477.770605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.770605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.770605 (E_RNA) where: Base-Base interactions energy: -322.137 where: short stacking energy: -148.845 Base-Backbone interact. energy: -0.649 local terms energy: -154.984397 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -41.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -452.702107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.702107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.702107 (E_RNA) where: Base-Base interactions energy: -302.353 where: short stacking energy: -130.593 Base-Backbone interact. energy: 0.255 local terms energy: -150.604114 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -436.332546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.332546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.332546 (E_RNA) where: Base-Base interactions energy: -289.439 where: short stacking energy: -135.107 Base-Backbone interact. energy: -0.715 local terms energy: -146.178427 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -35.891 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: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -422.188243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.188243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.188243 (E_RNA) where: Base-Base interactions energy: -276.009 where: short stacking energy: -132.620 Base-Backbone interact. energy: 1.215 local terms energy: -147.393857 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -388.117485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.117485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.117485 (E_RNA) where: Base-Base interactions energy: -260.630 where: short stacking energy: -109.899 Base-Backbone interact. energy: -0.196 local terms energy: -127.291068 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -18.082 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: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -348.075608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.075608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.075608 (E_RNA) where: Base-Base interactions energy: -220.777 where: short stacking energy: -97.798 Base-Backbone interact. energy: -0.149 local terms energy: -127.150008 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -27.094 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: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -301.190951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.190951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.190951 (E_RNA) where: Base-Base interactions energy: -177.750 where: short stacking energy: -83.524 Base-Backbone interact. energy: -0.518 local terms energy: -122.923140 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -23.304 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: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -271.949229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.949229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.949229 (E_RNA) where: Base-Base interactions energy: -167.342 where: short stacking energy: -82.801 Base-Backbone interact. energy: -0.080 local terms energy: -104.527669 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -13.194 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: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -199.832838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.832838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.832838 (E_RNA) where: Base-Base interactions energy: -113.078 where: short stacking energy: -69.990 Base-Backbone interact. energy: -0.216 local terms energy: -86.538376 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -12.085 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -14.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -540.738144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.738144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.738144 (E_RNA) where: Base-Base interactions energy: -381.170 where: short stacking energy: -154.348 Base-Backbone interact. energy: -0.477 local terms energy: -159.091222 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -23.072 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: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -481.957717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.957717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.957717 (E_RNA) where: Base-Base interactions energy: -333.764 where: short stacking energy: -147.344 Base-Backbone interact. energy: 1.270 local terms energy: -149.463556 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -470.017769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.017769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.017769 (E_RNA) where: Base-Base interactions energy: -316.774 where: short stacking energy: -147.870 Base-Backbone interact. energy: -0.338 local terms energy: -152.905755 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -37.849 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: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -450.025406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.025406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.025406 (E_RNA) where: Base-Base interactions energy: -313.796 where: short stacking energy: -149.046 Base-Backbone interact. energy: -0.222 local terms energy: -136.007934 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -35.030 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: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -421.276475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.276475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.276475 (E_RNA) where: Base-Base interactions energy: -271.878 where: short stacking energy: -130.768 Base-Backbone interact. energy: -0.136 local terms energy: -149.262507 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -382.247229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.247229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.247229 (E_RNA) where: Base-Base interactions energy: -242.734 where: short stacking energy: -121.649 Base-Backbone interact. energy: -0.043 local terms energy: -139.470533 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -32.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -351.926049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.926049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.926049 (E_RNA) where: Base-Base interactions energy: -227.759 where: short stacking energy: -101.993 Base-Backbone interact. energy: -0.599 local terms energy: -123.568500 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -28.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -261.781152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.781152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.781152 (E_RNA) where: Base-Base interactions energy: -156.632 where: short stacking energy: -82.153 Base-Backbone interact. energy: -0.654 local terms energy: -104.494916 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -14.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -280.622620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.622620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.622620 (E_RNA) where: Base-Base interactions energy: -168.970 where: short stacking energy: -71.157 Base-Backbone interact. energy: -0.544 local terms energy: -111.109092 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -18.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -190.047341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.047341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.047341 (E_RNA) where: Base-Base interactions energy: -106.469 where: short stacking energy: -57.135 Base-Backbone interact. energy: -0.328 local terms energy: -83.250135 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -5.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -524.344649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.344649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.344649 (E_RNA) where: Base-Base interactions energy: -369.825 where: short stacking energy: -153.014 Base-Backbone interact. energy: -1.485 local terms energy: -153.034387 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -478.213352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.213352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.213352 (E_RNA) where: Base-Base interactions energy: -321.318 where: short stacking energy: -145.135 Base-Backbone interact. energy: 2.004 local terms energy: -158.899398 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -36.558 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: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -476.692205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.692205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.692205 (E_RNA) where: Base-Base interactions energy: -321.727 where: short stacking energy: -143.775 Base-Backbone interact. energy: 2.353 local terms energy: -157.318143 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -434.049760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.049760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.049760 (E_RNA) where: Base-Base interactions energy: -301.811 where: short stacking energy: -151.337 Base-Backbone interact. energy: -0.071 local terms energy: -132.167753 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -434.736331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.736331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.736331 (E_RNA) where: Base-Base interactions energy: -299.785 where: short stacking energy: -135.091 Base-Backbone interact. energy: -0.742 local terms energy: -134.209485 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -369.593803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.593803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.593803 (E_RNA) where: Base-Base interactions energy: -237.029 where: short stacking energy: -111.282 Base-Backbone interact. energy: 0.412 local terms energy: -132.977001 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -21.587 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: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -372.089680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.089680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.089680 (E_RNA) where: Base-Base interactions energy: -251.562 where: short stacking energy: -122.154 Base-Backbone interact. energy: 1.993 local terms energy: -122.520292 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -25.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -282.780153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.780153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.780153 (E_RNA) where: Base-Base interactions energy: -163.444 where: short stacking energy: -79.369 Base-Backbone interact. energy: 1.150 local terms energy: -120.486955 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -20.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -237.530104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.530104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.530104 (E_RNA) where: Base-Base interactions energy: -138.199 where: short stacking energy: -59.855 Base-Backbone interact. energy: -0.875 local terms energy: -98.455231 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -6.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -183.356732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.356732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.356732 (E_RNA) where: Base-Base interactions energy: -96.554 where: short stacking energy: -53.735 Base-Backbone interact. energy: 0.109 local terms energy: -86.911054 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: 0.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -522.749949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.749949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.749949 (E_RNA) where: Base-Base interactions energy: -368.838 where: short stacking energy: -160.914 Base-Backbone interact. energy: -0.879 local terms energy: -153.032250 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -43.441 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: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -483.139109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.139109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.139109 (E_RNA) where: Base-Base interactions energy: -335.310 where: short stacking energy: -149.542 Base-Backbone interact. energy: 0.795 local terms energy: -148.624114 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -41.301 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: 382 Temperature: 1.000000 Total energy: -465.407489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.407489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.407489 (E_RNA) where: Base-Base interactions energy: -323.560 where: short stacking energy: -142.097 Base-Backbone interact. energy: -0.051 local terms energy: -141.796638 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -431.131913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.131913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.131913 (E_RNA) where: Base-Base interactions energy: -295.167 where: short stacking energy: -148.908 Base-Backbone interact. energy: -0.019 local terms energy: -135.945725 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -42.161 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: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -445.658155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.658155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.658155 (E_RNA) where: Base-Base interactions energy: -299.870 where: short stacking energy: -149.829 Base-Backbone interact. energy: -0.668 local terms energy: -145.119642 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -39.828 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: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -381.323879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.323879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.323879 (E_RNA) where: Base-Base interactions energy: -239.130 where: short stacking energy: -121.026 Base-Backbone interact. energy: -0.039 local terms energy: -142.154437 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -31.996 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: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -385.692698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.692698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.692698 (E_RNA) where: Base-Base interactions energy: -257.794 where: short stacking energy: -113.584 Base-Backbone interact. energy: -0.322 local terms energy: -127.576640 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -26.153 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: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -281.125149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.125149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.125149 (E_RNA) where: Base-Base interactions energy: -177.121 where: short stacking energy: -92.983 Base-Backbone interact. energy: -1.641 local terms energy: -102.363519 where: bonds (distance) C4'-P energy: -11.417 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -18.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -241.507355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.507355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.507355 (E_RNA) where: Base-Base interactions energy: -129.650 where: short stacking energy: -69.444 Base-Backbone interact. energy: -0.250 local terms energy: -111.607232 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -14.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -162.099947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.099947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.099947 (E_RNA) where: Base-Base interactions energy: -77.694 where: short stacking energy: -30.048 Base-Backbone interact. energy: 5.206 local terms energy: -89.612607 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -2.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -530.889039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.889039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.889039 (E_RNA) where: Base-Base interactions energy: -372.368 where: short stacking energy: -154.354 Base-Backbone interact. energy: -0.534 local terms energy: -157.987390 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -44.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -470.961271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.961271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.961271 (E_RNA) where: Base-Base interactions energy: -328.698 where: short stacking energy: -145.522 Base-Backbone interact. energy: -0.185 local terms energy: -142.078434 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -33.350 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: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -450.260751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.260751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.260751 (E_RNA) where: Base-Base interactions energy: -308.953 where: short stacking energy: -138.237 Base-Backbone interact. energy: 1.568 local terms energy: -142.875491 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -35.536 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: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -439.348215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.348215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.348215 (E_RNA) where: Base-Base interactions energy: -290.008 where: short stacking energy: -145.379 Base-Backbone interact. energy: -0.077 local terms energy: -149.263354 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -43.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -421.297904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.297904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.297904 (E_RNA) where: Base-Base interactions energy: -283.997 where: short stacking energy: -119.997 Base-Backbone interact. energy: 2.349 local terms energy: -139.649107 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -30.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -373.997800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.997800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.997800 (E_RNA) where: Base-Base interactions energy: -241.108 where: short stacking energy: -127.003 Base-Backbone interact. energy: -0.046 local terms energy: -132.844304 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -30.168 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: 383 Temperature: 1.200000 Total energy: -379.300379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.300379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.300379 (E_RNA) where: Base-Base interactions energy: -249.693 where: short stacking energy: -117.826 Base-Backbone interact. energy: 0.401 local terms energy: -130.008534 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -21.473 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: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -274.184007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.184007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.184007 (E_RNA) where: Base-Base interactions energy: -156.164 where: short stacking energy: -90.748 Base-Backbone interact. energy: -0.739 local terms energy: -117.281259 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -18.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -252.332998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.332998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.332998 (E_RNA) where: Base-Base interactions energy: -143.618 where: short stacking energy: -79.350 Base-Backbone interact. energy: -1.083 local terms energy: -107.631965 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -13.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -142.385277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.385277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.385277 (E_RNA) where: Base-Base interactions energy: -57.129 where: short stacking energy: -53.068 Base-Backbone interact. energy: 0.300 local terms energy: -85.555739 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: 2.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -530.124732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.124732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.124732 (E_RNA) where: Base-Base interactions energy: -376.532 where: short stacking energy: -152.801 Base-Backbone interact. energy: -0.778 local terms energy: -152.814503 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -479.476022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.476022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.476022 (E_RNA) where: Base-Base interactions energy: -319.403 where: short stacking energy: -149.484 Base-Backbone interact. energy: -0.156 local terms energy: -159.917253 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -40.713 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: 384 Temperature: 1.000000 Total energy: -475.421387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.421387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.421387 (E_RNA) where: Base-Base interactions energy: -330.418 where: short stacking energy: -149.765 Base-Backbone interact. energy: -0.020 local terms energy: -144.983130 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -427.321572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.321572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.321572 (E_RNA) where: Base-Base interactions energy: -291.594 where: short stacking energy: -129.017 Base-Backbone interact. energy: -0.216 local terms energy: -135.512335 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -417.961451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.961451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.961451 (E_RNA) where: Base-Base interactions energy: -293.945 where: short stacking energy: -132.957 Base-Backbone interact. energy: 3.456 local terms energy: -127.473135 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -18.722 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: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -368.400020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.400020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.400020 (E_RNA) where: Base-Base interactions energy: -233.730 where: short stacking energy: -112.408 Base-Backbone interact. energy: -1.271 local terms energy: -133.399275 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -28.885 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: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -383.011133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.011133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.011133 (E_RNA) where: Base-Base interactions energy: -261.387 where: short stacking energy: -114.696 Base-Backbone interact. energy: -0.773 local terms energy: -120.850327 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -29.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -274.149480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.149480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.149480 (E_RNA) where: Base-Base interactions energy: -166.323 where: short stacking energy: -89.831 Base-Backbone interact. energy: 1.803 local terms energy: -109.629499 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -17.551 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: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -206.974847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.974847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.974847 (E_RNA) where: Base-Base interactions energy: -101.795 where: short stacking energy: -45.654 Base-Backbone interact. energy: -0.326 local terms energy: -104.853976 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -10.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -262.157988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.157988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.157988 (E_RNA) where: Base-Base interactions energy: -157.468 where: short stacking energy: -73.233 Base-Backbone interact. energy: -0.617 local terms energy: -104.072815 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -14.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -523.755292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.755292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.755292 (E_RNA) where: Base-Base interactions energy: -377.192 where: short stacking energy: -151.516 Base-Backbone interact. energy: -0.535 local terms energy: -146.028677 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -471.469275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.469275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.469275 (E_RNA) where: Base-Base interactions energy: -317.834 where: short stacking energy: -142.100 Base-Backbone interact. energy: -0.291 local terms energy: -153.344663 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -38.299 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: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -491.738580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.738580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.738580 (E_RNA) where: Base-Base interactions energy: -334.315 where: short stacking energy: -152.203 Base-Backbone interact. energy: 0.076 local terms energy: -157.499117 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -445.855963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.855963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.855963 (E_RNA) where: Base-Base interactions energy: -311.629 where: short stacking energy: -131.570 Base-Backbone interact. energy: 0.794 local terms energy: -135.020885 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -28.456 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: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -411.178461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.178461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.178461 (E_RNA) where: Base-Base interactions energy: -270.187 where: short stacking energy: -137.658 Base-Backbone interact. energy: 2.095 local terms energy: -143.085791 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -370.414574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.414574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.414574 (E_RNA) where: Base-Base interactions energy: -247.360 where: short stacking energy: -121.779 Base-Backbone interact. energy: -0.015 local terms energy: -123.039987 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -27.127 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: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -415.738218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.738218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.738218 (E_RNA) where: Base-Base interactions energy: -270.199 where: short stacking energy: -132.662 Base-Backbone interact. energy: -0.208 local terms energy: -145.331469 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -34.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -203.602059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.602059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.602059 (E_RNA) where: Base-Base interactions energy: -115.288 where: short stacking energy: -45.166 Base-Backbone interact. energy: -0.018 local terms energy: -88.296047 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: 4.644 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: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -281.530343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.530343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.530343 (E_RNA) where: Base-Base interactions energy: -176.696 where: short stacking energy: -98.182 Base-Backbone interact. energy: -0.056 local terms energy: -104.778217 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -22.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -272.928530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.928530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.928530 (E_RNA) where: Base-Base interactions energy: -177.126 where: short stacking energy: -82.437 Base-Backbone interact. energy: 1.435 local terms energy: -97.237460 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -10.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -511.703505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.703505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.703505 (E_RNA) where: Base-Base interactions energy: -361.741 where: short stacking energy: -152.041 Base-Backbone interact. energy: 0.556 local terms energy: -150.518312 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -40.655 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: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -482.040784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.040784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.040784 (E_RNA) where: Base-Base interactions energy: -319.856 where: short stacking energy: -147.963 Base-Backbone interact. energy: -0.022 local terms energy: -162.163341 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -33.561 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -471.933973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.933973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.933973 (E_RNA) where: Base-Base interactions energy: -320.705 where: short stacking energy: -144.707 Base-Backbone interact. energy: -0.069 local terms energy: -151.160317 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -20.268 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: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -444.599351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.599351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.599351 (E_RNA) where: Base-Base interactions energy: -304.263 where: short stacking energy: -129.064 Base-Backbone interact. energy: 0.368 local terms energy: -140.704116 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -35.092 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: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -391.499912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.499912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.499912 (E_RNA) where: Base-Base interactions energy: -252.813 where: short stacking energy: -117.359 Base-Backbone interact. energy: -0.234 local terms energy: -138.453149 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -30.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -391.666158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.666158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.666158 (E_RNA) where: Base-Base interactions energy: -258.340 where: short stacking energy: -126.471 Base-Backbone interact. energy: 0.577 local terms energy: -133.903430 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -16.573 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: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -404.956665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.956665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.956665 (E_RNA) where: Base-Base interactions energy: -271.885 where: short stacking energy: -121.786 Base-Backbone interact. energy: -0.361 local terms energy: -132.710189 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -30.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -220.578103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.578103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.578103 (E_RNA) where: Base-Base interactions energy: -115.854 where: short stacking energy: -63.814 Base-Backbone interact. energy: -0.586 local terms energy: -104.137407 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -8.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -266.442253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.442253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.442253 (E_RNA) where: Base-Base interactions energy: -163.142 where: short stacking energy: -93.522 Base-Backbone interact. energy: -0.406 local terms energy: -102.894654 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -12.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -261.072326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.072326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.072326 (E_RNA) where: Base-Base interactions energy: -163.167 where: short stacking energy: -72.623 Base-Backbone interact. energy: -0.083 local terms energy: -97.822039 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -14.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -512.762015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.762015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.762015 (E_RNA) where: Base-Base interactions energy: -350.732 where: short stacking energy: -153.973 Base-Backbone interact. energy: -0.554 local terms energy: -161.476586 where: bonds (distance) C4'-P energy: -34.834 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -500.012982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.012982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.012982 (E_RNA) where: Base-Base interactions energy: -346.296 where: short stacking energy: -164.108 Base-Backbone interact. energy: -0.781 local terms energy: -152.936046 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -43.514 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: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -466.212025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.212025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.212025 (E_RNA) where: Base-Base interactions energy: -310.447 where: short stacking energy: -144.714 Base-Backbone interact. energy: -0.324 local terms energy: -155.441052 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -390.370040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.370040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.370040 (E_RNA) where: Base-Base interactions energy: -254.774 where: short stacking energy: -119.352 Base-Backbone interact. energy: -0.204 local terms energy: -135.392145 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -26.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -428.760235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.760235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.760235 (E_RNA) where: Base-Base interactions energy: -289.730 where: short stacking energy: -128.290 Base-Backbone interact. energy: -1.235 local terms energy: -137.794356 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -22.015 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: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -420.617330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.617330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.617330 (E_RNA) where: Base-Base interactions energy: -280.149 where: short stacking energy: -130.905 Base-Backbone interact. energy: -0.927 local terms energy: -139.540915 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -391.737991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.737991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.737991 (E_RNA) where: Base-Base interactions energy: -274.897 where: short stacking energy: -129.829 Base-Backbone interact. energy: -0.635 local terms energy: -116.206708 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -278.985449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.985449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.985449 (E_RNA) where: Base-Base interactions energy: -165.046 where: short stacking energy: -93.677 Base-Backbone interact. energy: -0.622 local terms energy: -113.318301 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -16.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -222.674055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.674055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.674055 (E_RNA) where: Base-Base interactions energy: -128.718 where: short stacking energy: -77.073 Base-Backbone interact. energy: 0.300 local terms energy: -94.255574 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -7.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -302.284329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.284329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.284329 (E_RNA) where: Base-Base interactions energy: -196.112 where: short stacking energy: -88.602 Base-Backbone interact. energy: -1.546 local terms energy: -104.625972 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -20.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -525.863367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.863367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.863367 (E_RNA) where: Base-Base interactions energy: -361.005 where: short stacking energy: -154.655 Base-Backbone interact. energy: 0.073 local terms energy: -164.931476 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -24.435 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: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -484.796000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.796000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.796000 (E_RNA) where: Base-Base interactions energy: -334.812 where: short stacking energy: -153.371 Base-Backbone interact. energy: 0.119 local terms energy: -150.102903 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -459.556931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.556931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.556931 (E_RNA) where: Base-Base interactions energy: -317.697 where: short stacking energy: -140.685 Base-Backbone interact. energy: 0.085 local terms energy: -141.944534 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -40.579 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: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -388.924159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.924159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.924159 (E_RNA) where: Base-Base interactions energy: -251.733 where: short stacking energy: -110.978 Base-Backbone interact. energy: -1.186 local terms energy: -136.005187 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -25.462 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: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -432.516552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.516552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.516552 (E_RNA) where: Base-Base interactions energy: -298.101 where: short stacking energy: -139.401 Base-Backbone interact. energy: 3.901 local terms energy: -138.317170 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -414.911197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.911197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.911197 (E_RNA) where: Base-Base interactions energy: -294.148 where: short stacking energy: -125.687 Base-Backbone interact. energy: -0.391 local terms energy: -120.371944 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -25.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -399.379130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.379130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.379130 (E_RNA) where: Base-Base interactions energy: -257.339 where: short stacking energy: -111.506 Base-Backbone interact. energy: 0.092 local terms energy: -142.132241 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -285.349523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.349523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.349523 (E_RNA) where: Base-Base interactions energy: -172.846 where: short stacking energy: -96.248 Base-Backbone interact. energy: -0.123 local terms energy: -112.380398 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -23.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -318.877357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.877357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.877357 (E_RNA) where: Base-Base interactions energy: -193.805 where: short stacking energy: -88.398 Base-Backbone interact. energy: -0.128 local terms energy: -124.944358 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -22.050 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: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -220.659256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.659256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.659256 (E_RNA) where: Base-Base interactions energy: -127.703 where: short stacking energy: -68.513 Base-Backbone interact. energy: -0.430 local terms energy: -92.526910 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -7.503 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: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -512.805275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.805275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.805275 (E_RNA) where: Base-Base interactions energy: -362.529 where: short stacking energy: -136.606 Base-Backbone interact. energy: -0.483 local terms energy: -149.793367 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -37.809 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: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -497.435618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.435618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.435618 (E_RNA) where: Base-Base interactions energy: -344.186 where: short stacking energy: -164.533 Base-Backbone interact. energy: -0.009 local terms energy: -153.239991 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -41.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -444.568788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.568788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.568788 (E_RNA) where: Base-Base interactions energy: -288.035 where: short stacking energy: -130.629 Base-Backbone interact. energy: -0.655 local terms energy: -155.877921 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -34.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -440.165869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.165869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.165869 (E_RNA) where: Base-Base interactions energy: -304.278 where: short stacking energy: -152.162 Base-Backbone interact. energy: -0.447 local terms energy: -135.440091 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -44.758 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: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -381.018836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.018836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.018836 (E_RNA) where: Base-Base interactions energy: -254.413 where: short stacking energy: -118.957 Base-Backbone interact. energy: 0.117 local terms energy: -126.722698 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -21.511 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: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -404.609129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.609129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.609129 (E_RNA) where: Base-Base interactions energy: -264.642 where: short stacking energy: -120.725 Base-Backbone interact. energy: -0.535 local terms energy: -139.431392 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -413.390232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.390232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.390232 (E_RNA) where: Base-Base interactions energy: -287.793 where: short stacking energy: -111.591 Base-Backbone interact. energy: 0.645 local terms energy: -126.242785 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -30.637 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: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -294.929773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.929773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.929773 (E_RNA) where: Base-Base interactions energy: -167.940 where: short stacking energy: -73.784 Base-Backbone interact. energy: -0.323 local terms energy: -126.667540 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -12.806 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: 389 Temperature: 1.300000 Total energy: -280.756555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.756555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.756555 (E_RNA) where: Base-Base interactions energy: -167.588 where: short stacking energy: -97.729 Base-Backbone interact. energy: -1.059 local terms energy: -112.109605 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -20.304 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: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -208.653142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.653142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.653142 (E_RNA) where: Base-Base interactions energy: -105.385 where: short stacking energy: -63.810 Base-Backbone interact. energy: 1.008 local terms energy: -104.275449 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -14.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -510.675190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.675190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.675190 (E_RNA) where: Base-Base interactions energy: -363.668 where: short stacking energy: -150.881 Base-Backbone interact. energy: -1.183 local terms energy: -145.824436 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -489.107159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.107159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.107159 (E_RNA) where: Base-Base interactions energy: -331.419 where: short stacking energy: -152.418 Base-Backbone interact. energy: -0.012 local terms energy: -157.675892 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -24.686 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: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -447.877000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.877000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.877000 (E_RNA) where: Base-Base interactions energy: -296.453 where: short stacking energy: -151.638 Base-Backbone interact. energy: 0.499 local terms energy: -151.923149 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -37.583 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: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -449.570733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.570733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.570733 (E_RNA) where: Base-Base interactions energy: -310.526 where: short stacking energy: -134.892 Base-Backbone interact. energy: -0.051 local terms energy: -138.993976 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -34.604 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: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -408.819917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.819917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.819917 (E_RNA) where: Base-Base interactions energy: -263.668 where: short stacking energy: -131.665 Base-Backbone interact. energy: 0.604 local terms energy: -145.756123 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -357.756826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.756826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.756826 (E_RNA) where: Base-Base interactions energy: -229.107 where: short stacking energy: -109.160 Base-Backbone interact. energy: -0.174 local terms energy: -128.476198 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -28.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -418.683431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.683431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.683431 (E_RNA) where: Base-Base interactions energy: -289.151 where: short stacking energy: -132.262 Base-Backbone interact. energy: -0.044 local terms energy: -129.488160 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -29.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -282.677788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.677788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.677788 (E_RNA) where: Base-Base interactions energy: -175.632 where: short stacking energy: -80.789 Base-Backbone interact. energy: -0.650 local terms energy: -106.395588 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -9.474 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: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -223.842833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.842833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.842833 (E_RNA) where: Base-Base interactions energy: -124.064 where: short stacking energy: -77.519 Base-Backbone interact. energy: -0.393 local terms energy: -99.385450 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -13.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -267.833617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.833617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.833617 (E_RNA) where: Base-Base interactions energy: -162.367 where: short stacking energy: -84.349 Base-Backbone interact. energy: -0.302 local terms energy: -105.164029 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -21.634 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: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -515.512038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.512038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.512038 (E_RNA) where: Base-Base interactions energy: -354.291 where: short stacking energy: -160.872 Base-Backbone interact. energy: -0.531 local terms energy: -160.689820 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -39.327 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: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -484.406401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.406401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.406401 (E_RNA) where: Base-Base interactions energy: -326.683 where: short stacking energy: -155.227 Base-Backbone interact. energy: -0.829 local terms energy: -156.893871 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -43.777 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: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -457.924815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.924815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.924815 (E_RNA) where: Base-Base interactions energy: -304.637 where: short stacking energy: -157.533 Base-Backbone interact. energy: -0.616 local terms energy: -152.671710 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -16.182 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: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -442.037861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.037861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.037861 (E_RNA) where: Base-Base interactions energy: -300.095 where: short stacking energy: -136.611 Base-Backbone interact. energy: -0.262 local terms energy: -141.681644 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -13.430 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: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -416.469879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.469879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.469879 (E_RNA) where: Base-Base interactions energy: -281.067 where: short stacking energy: -126.337 Base-Backbone interact. energy: 1.219 local terms energy: -136.622172 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -32.534 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: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -428.607558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.607558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.607558 (E_RNA) where: Base-Base interactions energy: -293.633 where: short stacking energy: -127.763 Base-Backbone interact. energy: -0.113 local terms energy: -134.862144 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -32.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -347.999291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.999291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.999291 (E_RNA) where: Base-Base interactions energy: -226.360 where: short stacking energy: -103.435 Base-Backbone interact. energy: -0.301 local terms energy: -121.338438 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -26.897 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: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -323.679267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.679267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.679267 (E_RNA) where: Base-Base interactions energy: -201.454 where: short stacking energy: -82.665 Base-Backbone interact. energy: -0.967 local terms energy: -121.257875 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -20.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -237.478007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.478007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.478007 (E_RNA) where: Base-Base interactions energy: -141.288 where: short stacking energy: -58.167 Base-Backbone interact. energy: 2.197 local terms energy: -98.387677 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -1.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -239.282403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.282403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.282403 (E_RNA) where: Base-Base interactions energy: -151.821 where: short stacking energy: -66.746 Base-Backbone interact. energy: -0.929 local terms energy: -86.532511 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -7.513 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: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -516.169842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.169842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.169842 (E_RNA) where: Base-Base interactions energy: -363.439 where: short stacking energy: -151.900 Base-Backbone interact. energy: -0.605 local terms energy: -152.125462 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -41.234 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: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -477.462626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.462626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.462626 (E_RNA) where: Base-Base interactions energy: -334.322 where: short stacking energy: -138.388 Base-Backbone interact. energy: -0.714 local terms energy: -142.426462 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -38.110 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: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -438.379633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.379633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.379633 (E_RNA) where: Base-Base interactions energy: -287.041 where: short stacking energy: -144.872 Base-Backbone interact. energy: -0.487 local terms energy: -150.851743 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -434.412499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.412499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.412499 (E_RNA) where: Base-Base interactions energy: -285.100 where: short stacking energy: -136.750 Base-Backbone interact. energy: -1.066 local terms energy: -148.246984 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -40.154 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: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -438.532324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.532324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.532324 (E_RNA) where: Base-Base interactions energy: -307.013 where: short stacking energy: -126.701 Base-Backbone interact. energy: -0.428 local terms energy: -131.092035 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -29.812 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: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -394.370968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.370968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.370968 (E_RNA) where: Base-Base interactions energy: -264.442 where: short stacking energy: -118.429 Base-Backbone interact. energy: -0.537 local terms energy: -129.392771 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -28.067 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: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -321.023052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.023052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.023052 (E_RNA) where: Base-Base interactions energy: -211.053 where: short stacking energy: -108.164 Base-Backbone interact. energy: -0.111 local terms energy: -109.858574 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -20.274 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: 392 Temperature: 1.250000 Total energy: -339.845440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.845440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.845440 (E_RNA) where: Base-Base interactions energy: -227.432 where: short stacking energy: -107.250 Base-Backbone interact. energy: 0.725 local terms energy: -113.138058 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -21.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -272.417948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.417948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.417948 (E_RNA) where: Base-Base interactions energy: -153.520 where: short stacking energy: -70.057 Base-Backbone interact. energy: -0.631 local terms energy: -118.267082 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -17.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -240.086497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.086497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.086497 (E_RNA) where: Base-Base interactions energy: -142.945 where: short stacking energy: -77.959 Base-Backbone interact. energy: -0.521 local terms energy: -96.620736 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -14.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -521.876445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.876445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.876445 (E_RNA) where: Base-Base interactions energy: -376.066 where: short stacking energy: -157.312 Base-Backbone interact. energy: -0.578 local terms energy: -145.232786 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -487.469208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.469208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.469208 (E_RNA) where: Base-Base interactions energy: -327.120 where: short stacking energy: -150.825 Base-Backbone interact. energy: 0.723 local terms energy: -161.071949 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -48.546 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: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -460.321462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.321462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.321462 (E_RNA) where: Base-Base interactions energy: -311.179 where: short stacking energy: -156.219 Base-Backbone interact. energy: -2.765 local terms energy: -146.377281 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -47.150 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: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -446.977368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.977368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.977368 (E_RNA) where: Base-Base interactions energy: -310.161 where: short stacking energy: -143.903 Base-Backbone interact. energy: 0.451 local terms energy: -137.267532 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -433.300305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.300305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.300305 (E_RNA) where: Base-Base interactions energy: -289.858 where: short stacking energy: -134.718 Base-Backbone interact. energy: -0.531 local terms energy: -142.911655 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -397.812818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.812818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.812818 (E_RNA) where: Base-Base interactions energy: -268.248 where: short stacking energy: -116.403 Base-Backbone interact. energy: -0.491 local terms energy: -129.074216 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -30.981 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: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -313.936461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.936461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.936461 (E_RNA) where: Base-Base interactions energy: -186.282 where: short stacking energy: -87.311 Base-Backbone interact. energy: -1.172 local terms energy: -126.482089 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -20.254 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: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -300.062099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.062099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.062099 (E_RNA) where: Base-Base interactions energy: -209.755 where: short stacking energy: -99.912 Base-Backbone interact. energy: 3.610 local terms energy: -93.917147 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -7.793 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: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -322.917463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.917463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.917463 (E_RNA) where: Base-Base interactions energy: -208.675 where: short stacking energy: -93.130 Base-Backbone interact. energy: -0.134 local terms energy: -114.109118 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -19.161 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: 393 Temperature: 1.350000 Total energy: -274.986754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.986754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.986754 (E_RNA) where: Base-Base interactions energy: -181.379 where: short stacking energy: -73.793 Base-Backbone interact. energy: -0.241 local terms energy: -93.366322 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -13.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -503.268425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.268425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.268425 (E_RNA) where: Base-Base interactions energy: -333.786 where: short stacking energy: -163.930 Base-Backbone interact. energy: -0.151 local terms energy: -169.331001 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -509.017695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.017695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.017695 (E_RNA) where: Base-Base interactions energy: -352.781 where: short stacking energy: -142.417 Base-Backbone interact. energy: -0.465 local terms energy: -155.771900 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -40.181 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: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -456.678761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.678761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.678761 (E_RNA) where: Base-Base interactions energy: -318.628 where: short stacking energy: -143.686 Base-Backbone interact. energy: 0.151 local terms energy: -138.201649 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -444.495583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.495583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.495583 (E_RNA) where: Base-Base interactions energy: -284.751 where: short stacking energy: -142.248 Base-Backbone interact. energy: -0.246 local terms energy: -159.498350 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -436.532421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.532421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.532421 (E_RNA) where: Base-Base interactions energy: -280.522 where: short stacking energy: -135.754 Base-Backbone interact. energy: -0.324 local terms energy: -155.686372 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -390.463899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.463899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.463899 (E_RNA) where: Base-Base interactions energy: -271.541 where: short stacking energy: -101.099 Base-Backbone interact. energy: -0.143 local terms energy: -118.780021 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -23.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -332.839306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.839306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.839306 (E_RNA) where: Base-Base interactions energy: -209.232 where: short stacking energy: -103.528 Base-Backbone interact. energy: 0.592 local terms energy: -124.199254 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -25.619 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: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -284.278806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.278806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.278806 (E_RNA) where: Base-Base interactions energy: -172.701 where: short stacking energy: -76.018 Base-Backbone interact. energy: -0.429 local terms energy: -111.148779 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -12.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -273.224117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.224117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.224117 (E_RNA) where: Base-Base interactions energy: -171.111 where: short stacking energy: -84.191 Base-Backbone interact. energy: -0.564 local terms energy: -101.548517 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -19.782 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: 394 Temperature: 1.350000 Total energy: -323.789100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.789100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.789100 (E_RNA) where: Base-Base interactions energy: -209.430 where: short stacking energy: -99.950 Base-Backbone interact. energy: -0.422 local terms energy: -113.937095 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -17.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -517.680354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.680354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.680354 (E_RNA) where: Base-Base interactions energy: -360.222 where: short stacking energy: -171.291 Base-Backbone interact. energy: -0.026 local terms energy: -157.432400 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -517.980775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.980775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.980775 (E_RNA) where: Base-Base interactions energy: -368.063 where: short stacking energy: -149.611 Base-Backbone interact. energy: -1.932 local terms energy: -147.985522 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -462.719368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.719368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.719368 (E_RNA) where: Base-Base interactions energy: -323.828 where: short stacking energy: -147.454 Base-Backbone interact. energy: -0.276 local terms energy: -138.615910 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -423.988130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.988130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.988130 (E_RNA) where: Base-Base interactions energy: -280.846 where: short stacking energy: -134.006 Base-Backbone interact. energy: -0.126 local terms energy: -143.016012 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -42.120 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: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -437.723367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.723367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.723367 (E_RNA) where: Base-Base interactions energy: -283.224 where: short stacking energy: -136.649 Base-Backbone interact. energy: -0.704 local terms energy: -153.795308 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -41.736 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: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -404.741845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.741845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.741845 (E_RNA) where: Base-Base interactions energy: -286.002 where: short stacking energy: -115.543 Base-Backbone interact. energy: 0.235 local terms energy: -118.975496 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -26.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -309.663285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.663285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.663285 (E_RNA) where: Base-Base interactions energy: -202.266 where: short stacking energy: -74.258 Base-Backbone interact. energy: 0.098 local terms energy: -107.495322 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -5.609 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: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -297.802333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.802333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.802333 (E_RNA) where: Base-Base interactions energy: -185.430 where: short stacking energy: -90.620 Base-Backbone interact. energy: 0.543 local terms energy: -112.915101 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -20.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -268.280035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.280035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.280035 (E_RNA) where: Base-Base interactions energy: -160.592 where: short stacking energy: -77.614 Base-Backbone interact. energy: -0.137 local terms energy: -107.551484 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -15.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -294.940866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.940866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.940866 (E_RNA) where: Base-Base interactions energy: -206.477 where: short stacking energy: -93.528 Base-Backbone interact. energy: -0.550 local terms energy: -87.914785 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -10.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -506.849437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.849437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.849437 (E_RNA) where: Base-Base interactions energy: -340.134 where: short stacking energy: -157.122 Base-Backbone interact. energy: -0.022 local terms energy: -166.693076 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -504.725035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.725035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.725035 (E_RNA) where: Base-Base interactions energy: -349.962 where: short stacking energy: -146.317 Base-Backbone interact. energy: 1.951 local terms energy: -156.713257 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -438.500310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.500310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.500310 (E_RNA) where: Base-Base interactions energy: -284.882 where: short stacking energy: -140.738 Base-Backbone interact. energy: 1.380 local terms energy: -154.997725 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -451.412050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.412050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.412050 (E_RNA) where: Base-Base interactions energy: -304.946 where: short stacking energy: -143.427 Base-Backbone interact. energy: 0.083 local terms energy: -146.548477 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -422.431281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.431281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.431281 (E_RNA) where: Base-Base interactions energy: -286.712 where: short stacking energy: -137.866 Base-Backbone interact. energy: -0.329 local terms energy: -135.390267 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -361.550223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.550223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.550223 (E_RNA) where: Base-Base interactions energy: -233.968 where: short stacking energy: -103.421 Base-Backbone interact. energy: 0.783 local terms energy: -128.365153 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -17.403 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: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -305.985384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.985384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.985384 (E_RNA) where: Base-Base interactions energy: -208.069 where: short stacking energy: -77.548 Base-Backbone interact. energy: -0.167 local terms energy: -97.749539 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -14.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -340.466927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.466927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.466927 (E_RNA) where: Base-Base interactions energy: -207.333 where: short stacking energy: -88.925 Base-Backbone interact. energy: -0.307 local terms energy: -132.826644 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -23.518 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: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -320.844738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.844738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.844738 (E_RNA) where: Base-Base interactions energy: -225.407 where: short stacking energy: -105.771 Base-Backbone interact. energy: -0.007 local terms energy: -95.430405 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -19.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -194.586154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.586154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.586154 (E_RNA) where: Base-Base interactions energy: -104.526 where: short stacking energy: -58.366 Base-Backbone interact. energy: -0.646 local terms energy: -89.414260 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -5.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -509.616700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.616700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.616700 (E_RNA) where: Base-Base interactions energy: -343.876 where: short stacking energy: -159.160 Base-Backbone interact. energy: 0.078 local terms energy: -165.818494 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -44.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -517.208256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.208256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.208256 (E_RNA) where: Base-Base interactions energy: -369.598 where: short stacking energy: -152.021 Base-Backbone interact. energy: 1.709 local terms energy: -149.319588 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -17.565 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: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -437.985339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.985339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.985339 (E_RNA) where: Base-Base interactions energy: -286.986 where: short stacking energy: -143.886 Base-Backbone interact. energy: -0.109 local terms energy: -150.890012 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -36.790 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: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -439.901362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.901362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.901362 (E_RNA) where: Base-Base interactions energy: -296.790 where: short stacking energy: -124.563 Base-Backbone interact. energy: -0.272 local terms energy: -142.839254 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -406.863904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.863904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.863904 (E_RNA) where: Base-Base interactions energy: -268.143 where: short stacking energy: -109.389 Base-Backbone interact. energy: -0.310 local terms energy: -138.410547 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -24.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -409.831082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.831082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.831082 (E_RNA) where: Base-Base interactions energy: -274.631 where: short stacking energy: -127.368 Base-Backbone interact. energy: -0.216 local terms energy: -134.983609 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -32.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -369.554559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.554559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.554559 (E_RNA) where: Base-Base interactions energy: -246.178 where: short stacking energy: -107.042 Base-Backbone interact. energy: -0.816 local terms energy: -122.560093 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -25.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -344.333495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.333495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.333495 (E_RNA) where: Base-Base interactions energy: -226.889 where: short stacking energy: -108.997 Base-Backbone interact. energy: -0.687 local terms energy: -116.758083 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -22.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -313.756516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.756516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.756516 (E_RNA) where: Base-Base interactions energy: -196.689 where: short stacking energy: -82.415 Base-Backbone interact. energy: -0.094 local terms energy: -116.974034 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -20.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -137.048216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.048216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.048216 (E_RNA) where: Base-Base interactions energy: -43.619 where: short stacking energy: -40.037 Base-Backbone interact. energy: -0.377 local terms energy: -93.052102 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -0.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -520.978194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.978194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.978194 (E_RNA) where: Base-Base interactions energy: -369.659 where: short stacking energy: -150.253 Base-Backbone interact. energy: 1.496 local terms energy: -152.815164 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -496.044523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.044523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.044523 (E_RNA) where: Base-Base interactions energy: -335.366 where: short stacking energy: -156.339 Base-Backbone interact. energy: -0.066 local terms energy: -160.612333 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -22.661 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: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -459.237111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.237111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.237111 (E_RNA) where: Base-Base interactions energy: -320.664 where: short stacking energy: -147.136 Base-Backbone interact. energy: 0.287 local terms energy: -138.859899 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -30.603 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: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -427.471648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.471648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.471648 (E_RNA) where: Base-Base interactions energy: -277.119 where: short stacking energy: -135.915 Base-Backbone interact. energy: -0.017 local terms energy: -150.335913 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -440.114737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.114737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.114737 (E_RNA) where: Base-Base interactions energy: -299.852 where: short stacking energy: -143.026 Base-Backbone interact. energy: -0.286 local terms energy: -139.976699 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -36.122 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: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -403.327504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.327504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.327504 (E_RNA) where: Base-Base interactions energy: -287.602 where: short stacking energy: -121.160 Base-Backbone interact. energy: -0.707 local terms energy: -115.018275 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -25.725 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: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -362.729039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.729039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.729039 (E_RNA) where: Base-Base interactions energy: -234.040 where: short stacking energy: -111.305 Base-Backbone interact. energy: -0.083 local terms energy: -128.606106 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -348.441099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.441099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.441099 (E_RNA) where: Base-Base interactions energy: -230.034 where: short stacking energy: -111.358 Base-Backbone interact. energy: -0.134 local terms energy: -118.272537 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -308.659383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.659383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.659383 (E_RNA) where: Base-Base interactions energy: -194.366 where: short stacking energy: -86.020 Base-Backbone interact. energy: -0.136 local terms energy: -114.157876 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -14.102 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: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -157.653022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.653022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.653022 (E_RNA) where: Base-Base interactions energy: -66.110 where: short stacking energy: -43.801 Base-Backbone interact. energy: 0.959 local terms energy: -92.502819 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -6.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -514.851767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.851767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.851767 (E_RNA) where: Base-Base interactions energy: -362.104 where: short stacking energy: -155.064 Base-Backbone interact. energy: -0.775 local terms energy: -151.972801 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -498.739773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.739773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.739773 (E_RNA) where: Base-Base interactions energy: -346.622 where: short stacking energy: -151.792 Base-Backbone interact. energy: 0.430 local terms energy: -152.547911 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -42.178 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: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -454.325568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.325568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.325568 (E_RNA) where: Base-Base interactions energy: -310.115 where: short stacking energy: -142.157 Base-Backbone interact. energy: 0.861 local terms energy: -145.072100 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -32.250 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: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -433.357978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.357978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.357978 (E_RNA) where: Base-Base interactions energy: -290.399 where: short stacking energy: -128.523 Base-Backbone interact. energy: -0.865 local terms energy: -142.094031 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -32.331 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: 399 Temperature: 1.100000 Total energy: -411.670303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.670303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.670303 (E_RNA) where: Base-Base interactions energy: -273.139 where: short stacking energy: -127.284 Base-Backbone interact. energy: -0.542 local terms energy: -137.989579 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -33.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -415.544039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.544039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.544039 (E_RNA) where: Base-Base interactions energy: -277.108 where: short stacking energy: -139.189 Base-Backbone interact. energy: -0.024 local terms energy: -138.412500 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -36.121 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: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -355.474864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.474864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.474864 (E_RNA) where: Base-Base interactions energy: -229.583 where: short stacking energy: -101.764 Base-Backbone interact. energy: -1.053 local terms energy: -124.838833 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -22.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -298.253508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.253508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.253508 (E_RNA) where: Base-Base interactions energy: -181.927 where: short stacking energy: -90.572 Base-Backbone interact. energy: -0.411 local terms energy: -115.915292 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -14.670 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: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -340.314450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.314450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.314450 (E_RNA) where: Base-Base interactions energy: -216.505 where: short stacking energy: -101.958 Base-Backbone interact. energy: -0.135 local terms energy: -123.673672 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -19.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -150.728617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.728617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.728617 (E_RNA) where: Base-Base interactions energy: -55.969 where: short stacking energy: -38.703 Base-Backbone interact. energy: -0.892 local terms energy: -93.868589 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -6.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -516.178971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.178971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.178971 (E_RNA) where: Base-Base interactions energy: -347.170 where: short stacking energy: -159.420 Base-Backbone interact. energy: -0.110 local terms energy: -168.899272 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -507.762814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.762814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.762814 (E_RNA) where: Base-Base interactions energy: -349.622 where: short stacking energy: -141.355 Base-Backbone interact. energy: -1.005 local terms energy: -157.135335 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -458.082230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.082230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.082230 (E_RNA) where: Base-Base interactions energy: -316.032 where: short stacking energy: -128.645 Base-Backbone interact. energy: -1.024 local terms energy: -141.026899 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -35.952 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: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -438.500270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.500270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.500270 (E_RNA) where: Base-Base interactions energy: -307.979 where: short stacking energy: -135.123 Base-Backbone interact. energy: -0.576 local terms energy: -129.945435 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -33.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -417.671327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.671327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.671327 (E_RNA) where: Base-Base interactions energy: -272.780 where: short stacking energy: -122.988 Base-Backbone interact. energy: -0.814 local terms energy: -144.077190 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -395.462300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.462300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.462300 (E_RNA) where: Base-Base interactions energy: -262.199 where: short stacking energy: -108.630 Base-Backbone interact. energy: -0.522 local terms energy: -132.741337 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -23.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -335.645706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.645706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.645706 (E_RNA) where: Base-Base interactions energy: -221.116 where: short stacking energy: -95.648 Base-Backbone interact. energy: -0.522 local terms energy: -114.007456 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -20.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -338.603053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.603053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.603053 (E_RNA) where: Base-Base interactions energy: -221.468 where: short stacking energy: -108.421 Base-Backbone interact. energy: 1.097 local terms energy: -118.232040 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -21.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -307.326180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.326180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.326180 (E_RNA) where: Base-Base interactions energy: -204.969 where: short stacking energy: -95.865 Base-Backbone interact. energy: 4.875 local terms energy: -107.231949 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -16.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -159.227162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.227162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.227162 (E_RNA) where: Base-Base interactions energy: -67.521 where: short stacking energy: -50.444 Base-Backbone interact. energy: -0.547 local terms energy: -91.158994 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -3.897 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: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -504.937390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.937390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.937390 (E_RNA) where: Base-Base interactions energy: -352.692 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.248 local terms energy: -151.997216 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -515.025428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.025428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.025428 (E_RNA) where: Base-Base interactions energy: -360.545 where: short stacking energy: -151.606 Base-Backbone interact. energy: -1.471 local terms energy: -153.009162 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -459.446394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.446394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.446394 (E_RNA) where: Base-Base interactions energy: -315.139 where: short stacking energy: -139.876 Base-Backbone interact. energy: -0.550 local terms energy: -143.758248 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -425.086200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.086200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.086200 (E_RNA) where: Base-Base interactions energy: -290.978 where: short stacking energy: -118.914 Base-Backbone interact. energy: 0.483 local terms energy: -134.591217 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -27.148 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: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -410.128559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.128559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.128559 (E_RNA) where: Base-Base interactions energy: -281.444 where: short stacking energy: -123.000 Base-Backbone interact. energy: 1.740 local terms energy: -130.424568 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -28.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -397.403441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.403441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.403441 (E_RNA) where: Base-Base interactions energy: -265.537 where: short stacking energy: -119.369 Base-Backbone interact. energy: -0.920 local terms energy: -130.946715 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -26.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -339.350035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.350035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.350035 (E_RNA) where: Base-Base interactions energy: -213.331 where: short stacking energy: -94.691 Base-Backbone interact. energy: -0.580 local terms energy: -125.439107 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -23.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -336.549012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.549012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.549012 (E_RNA) where: Base-Base interactions energy: -228.315 where: short stacking energy: -114.683 Base-Backbone interact. energy: -0.644 local terms energy: -107.590040 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -17.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -279.612182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.612182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.612182 (E_RNA) where: Base-Base interactions energy: -163.995 where: short stacking energy: -74.021 Base-Backbone interact. energy: -1.219 local terms energy: -114.397986 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -10.863 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: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -141.841933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.841933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.841933 (E_RNA) where: Base-Base interactions energy: -48.367 where: short stacking energy: -33.598 Base-Backbone interact. energy: -0.717 local terms energy: -92.757388 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: 5.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -519.458070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.458070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.458070 (E_RNA) where: Base-Base interactions energy: -362.449 where: short stacking energy: -154.591 Base-Backbone interact. energy: -0.530 local terms energy: -156.478317 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -485.307296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.307296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.307296 (E_RNA) where: Base-Base interactions energy: -328.094 where: short stacking energy: -152.031 Base-Backbone interact. energy: -1.044 local terms energy: -156.169391 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -42.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -459.320007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.320007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.320007 (E_RNA) where: Base-Base interactions energy: -314.792 where: short stacking energy: -136.785 Base-Backbone interact. energy: -0.878 local terms energy: -143.650706 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -38.210 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: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -439.926029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.926029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.926029 (E_RNA) where: Base-Base interactions energy: -295.607 where: short stacking energy: -131.605 Base-Backbone interact. energy: -0.404 local terms energy: -143.914309 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -31.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -403.190787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.190787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.190787 (E_RNA) where: Base-Base interactions energy: -283.023 where: short stacking energy: -130.503 Base-Backbone interact. energy: -0.590 local terms energy: -119.577754 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -31.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -407.468754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.468754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.468754 (E_RNA) where: Base-Base interactions energy: -279.187 where: short stacking energy: -131.756 Base-Backbone interact. energy: -1.435 local terms energy: -126.846781 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -20.060 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: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -350.376253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.376253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.376253 (E_RNA) where: Base-Base interactions energy: -235.635 where: short stacking energy: -111.511 Base-Backbone interact. energy: -0.188 local terms energy: -114.553309 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -22.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -337.801154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.801154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.801154 (E_RNA) where: Base-Base interactions energy: -214.261 where: short stacking energy: -97.265 Base-Backbone interact. energy: -0.700 local terms energy: -122.840801 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -24.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -251.168907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.168907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.168907 (E_RNA) where: Base-Base interactions energy: -147.741 where: short stacking energy: -75.455 Base-Backbone interact. energy: -0.692 local terms energy: -102.735288 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -8.909 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: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -148.335195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.335195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.335195 (E_RNA) where: Base-Base interactions energy: -47.485 where: short stacking energy: -43.031 Base-Backbone interact. energy: -0.474 local terms energy: -100.375836 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -9.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -521.998410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.998410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.998410 (E_RNA) where: Base-Base interactions energy: -359.694 where: short stacking energy: -150.177 Base-Backbone interact. energy: 1.286 local terms energy: -163.590328 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -489.131364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.131364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.131364 (E_RNA) where: Base-Base interactions energy: -336.767 where: short stacking energy: -149.576 Base-Backbone interact. energy: 0.326 local terms energy: -152.689582 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -21.871 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: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -459.002550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.002550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.002550 (E_RNA) where: Base-Base interactions energy: -309.094 where: short stacking energy: -147.053 Base-Backbone interact. energy: -0.243 local terms energy: -149.664692 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -38.152 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: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -441.430923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.430923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.430923 (E_RNA) where: Base-Base interactions energy: -293.833 where: short stacking energy: -149.697 Base-Backbone interact. energy: -0.392 local terms energy: -147.205844 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -403.757119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.757119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.757119 (E_RNA) where: Base-Base interactions energy: -273.235 where: short stacking energy: -123.128 Base-Backbone interact. energy: -0.498 local terms energy: -130.023915 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -19.601 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: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -382.922175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.922175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.922175 (E_RNA) where: Base-Base interactions energy: -264.580 where: short stacking energy: -120.235 Base-Backbone interact. energy: 1.259 local terms energy: -119.601672 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -31.219 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: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -404.321711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.321711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.321711 (E_RNA) where: Base-Base interactions energy: -268.896 where: short stacking energy: -125.398 Base-Backbone interact. energy: -0.941 local terms energy: -134.484514 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -34.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -336.929634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.929634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.929634 (E_RNA) where: Base-Base interactions energy: -209.767 where: short stacking energy: -90.384 Base-Backbone interact. energy: -0.262 local terms energy: -126.900784 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -17.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -235.265436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.265436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.265436 (E_RNA) where: Base-Base interactions energy: -131.261 where: short stacking energy: -72.333 Base-Backbone interact. energy: -0.731 local terms energy: -103.273015 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -9.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -141.312023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.312023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.312023 (E_RNA) where: Base-Base interactions energy: -48.553 where: short stacking energy: -46.416 Base-Backbone interact. energy: -0.552 local terms energy: -92.207515 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -2.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -516.990963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.990963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.990963 (E_RNA) where: Base-Base interactions energy: -359.873 where: short stacking energy: -146.732 Base-Backbone interact. energy: 2.930 local terms energy: -160.047796 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -472.950748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.950748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.950748 (E_RNA) where: Base-Base interactions energy: -319.641 where: short stacking energy: -142.010 Base-Backbone interact. energy: -0.907 local terms energy: -152.402622 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -453.698120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.698120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.698120 (E_RNA) where: Base-Base interactions energy: -296.375 where: short stacking energy: -154.900 Base-Backbone interact. energy: -0.022 local terms energy: -157.300496 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -43.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -452.606863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.606863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.606863 (E_RNA) where: Base-Base interactions energy: -306.495 where: short stacking energy: -141.492 Base-Backbone interact. energy: 2.507 local terms energy: -148.619393 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -414.348711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.348711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.348711 (E_RNA) where: Base-Base interactions energy: -277.784 where: short stacking energy: -123.303 Base-Backbone interact. energy: -0.319 local terms energy: -136.246092 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -31.725 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: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -419.276404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.276404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.276404 (E_RNA) where: Base-Base interactions energy: -286.738 where: short stacking energy: -123.988 Base-Backbone interact. energy: 0.430 local terms energy: -132.968240 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -26.550 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: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -405.056749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.056749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.056749 (E_RNA) where: Base-Base interactions energy: -272.721 where: short stacking energy: -119.347 Base-Backbone interact. energy: 0.701 local terms energy: -133.036738 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -29.267 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: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -315.067808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.067808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.067808 (E_RNA) where: Base-Base interactions energy: -196.143 where: short stacking energy: -87.033 Base-Backbone interact. energy: 0.361 local terms energy: -119.285852 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -14.085 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: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -220.680540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.680540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.680540 (E_RNA) where: Base-Base interactions energy: -120.779 where: short stacking energy: -61.346 Base-Backbone interact. energy: -0.446 local terms energy: -99.455018 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -3.110 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: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -144.458552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.458552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.458552 (E_RNA) where: Base-Base interactions energy: -61.999 where: short stacking energy: -44.733 Base-Backbone interact. energy: 0.309 local terms energy: -82.769016 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -3.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -524.423693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.423693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.423693 (E_RNA) where: Base-Base interactions energy: -370.991 where: short stacking energy: -148.864 Base-Backbone interact. energy: -0.578 local terms energy: -152.854439 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -41.480 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: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -481.810006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.810006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.810006 (E_RNA) where: Base-Base interactions energy: -308.426 where: short stacking energy: -168.714 Base-Backbone interact. energy: -0.044 local terms energy: -173.339691 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -472.988162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.988162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.988162 (E_RNA) where: Base-Base interactions energy: -322.975 where: short stacking energy: -145.267 Base-Backbone interact. energy: -0.009 local terms energy: -150.004025 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -39.440 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: 405 Temperature: 1.050000 Total energy: -447.911435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.911435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.911435 (E_RNA) where: Base-Base interactions energy: -307.603 where: short stacking energy: -131.677 Base-Backbone interact. energy: -0.102 local terms energy: -140.206960 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -16.360 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: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -414.517914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.517914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.517914 (E_RNA) where: Base-Base interactions energy: -283.191 where: short stacking energy: -123.819 Base-Backbone interact. energy: 0.557 local terms energy: -131.884016 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -34.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -424.254151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.254151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.254151 (E_RNA) where: Base-Base interactions energy: -288.450 where: short stacking energy: -125.282 Base-Backbone interact. energy: -0.659 local terms energy: -135.145111 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -31.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -394.664223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.664223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.664223 (E_RNA) where: Base-Base interactions energy: -261.787 where: short stacking energy: -119.339 Base-Backbone interact. energy: -0.048 local terms energy: -132.829248 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -20.616 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: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -303.079780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.079780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.079780 (E_RNA) where: Base-Base interactions energy: -194.735 where: short stacking energy: -97.428 Base-Backbone interact. energy: 0.042 local terms energy: -108.386229 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -24.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -188.087620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.087620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.087620 (E_RNA) where: Base-Base interactions energy: -86.769 where: short stacking energy: -56.722 Base-Backbone interact. energy: -0.327 local terms energy: -100.991272 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -6.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -183.037561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.037561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.037561 (E_RNA) where: Base-Base interactions energy: -92.458 where: short stacking energy: -68.907 Base-Backbone interact. energy: -0.667 local terms energy: -89.912592 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -4.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -523.419600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.419600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.419600 (E_RNA) where: Base-Base interactions energy: -372.248 where: short stacking energy: -142.388 Base-Backbone interact. energy: -0.577 local terms energy: -150.594907 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -34.526 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: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -475.313045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.313045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.313045 (E_RNA) where: Base-Base interactions energy: -308.768 where: short stacking energy: -162.341 Base-Backbone interact. energy: -0.072 local terms energy: -166.472652 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -26.244 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: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -470.632453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.632453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.632453 (E_RNA) where: Base-Base interactions energy: -325.116 where: short stacking energy: -153.129 Base-Backbone interact. energy: -0.433 local terms energy: -145.084020 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -450.373997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.373997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.373997 (E_RNA) where: Base-Base interactions energy: -305.926 where: short stacking energy: -137.016 Base-Backbone interact. energy: -0.260 local terms energy: -144.187316 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -37.497 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: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -415.458721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.458721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.458721 (E_RNA) where: Base-Base interactions energy: -271.413 where: short stacking energy: -122.198 Base-Backbone interact. energy: -0.499 local terms energy: -143.547150 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -29.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -410.037541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.037541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.037541 (E_RNA) where: Base-Base interactions energy: -282.604 where: short stacking energy: -123.955 Base-Backbone interact. energy: -0.127 local terms energy: -127.306778 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -32.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -379.234618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.234618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.234618 (E_RNA) where: Base-Base interactions energy: -251.228 where: short stacking energy: -97.673 Base-Backbone interact. energy: -1.011 local terms energy: -126.995891 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -17.574 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: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -307.066552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.066552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.066552 (E_RNA) where: Base-Base interactions energy: -200.978 where: short stacking energy: -90.010 Base-Backbone interact. energy: -0.587 local terms energy: -105.501869 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -15.234 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: 406 Temperature: 1.300000 Total energy: -174.632470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.632470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.632470 (E_RNA) where: Base-Base interactions energy: -89.590 where: short stacking energy: -57.136 Base-Backbone interact. energy: -0.280 local terms energy: -84.761942 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -4.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -163.651344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.651344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.651344 (E_RNA) where: Base-Base interactions energy: -74.565 where: short stacking energy: -46.213 Base-Backbone interact. energy: -0.297 local terms energy: -88.789635 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -3.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -517.904968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.904968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.904968 (E_RNA) where: Base-Base interactions energy: -362.443 where: short stacking energy: -136.158 Base-Backbone interact. energy: -2.353 local terms energy: -153.108920 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -475.655480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.655480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.655480 (E_RNA) where: Base-Base interactions energy: -325.054 where: short stacking energy: -136.241 Base-Backbone interact. energy: 0.632 local terms energy: -151.233222 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -463.883381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.883381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.883381 (E_RNA) where: Base-Base interactions energy: -302.984 where: short stacking energy: -159.602 Base-Backbone interact. energy: -0.447 local terms energy: -160.452349 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -458.957543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.957543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.957543 (E_RNA) where: Base-Base interactions energy: -312.554 where: short stacking energy: -144.372 Base-Backbone interact. energy: 0.540 local terms energy: -146.943677 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -39.302 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: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -437.943035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.943035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.943035 (E_RNA) where: Base-Base interactions energy: -308.061 where: short stacking energy: -124.963 Base-Backbone interact. energy: 2.409 local terms energy: -132.291387 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: -32.636 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: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -420.358419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.358419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.358419 (E_RNA) where: Base-Base interactions energy: -278.044 where: short stacking energy: -127.655 Base-Backbone interact. energy: -0.778 local terms energy: -141.536972 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -31.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -390.711158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.711158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.711158 (E_RNA) where: Base-Base interactions energy: -251.053 where: short stacking energy: -111.558 Base-Backbone interact. energy: -0.628 local terms energy: -139.029592 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -30.470 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: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -290.850821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.850821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.850821 (E_RNA) where: Base-Base interactions energy: -180.929 where: short stacking energy: -81.564 Base-Backbone interact. energy: -0.348 local terms energy: -109.573973 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -14.563 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: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -155.827282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.827282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.827282 (E_RNA) where: Base-Base interactions energy: -49.159 where: short stacking energy: -42.157 Base-Backbone interact. energy: -0.425 local terms energy: -106.243854 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -7.924 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: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -154.241194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.241194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.241194 (E_RNA) where: Base-Base interactions energy: -89.284 where: short stacking energy: -61.334 Base-Backbone interact. energy: -0.365 local terms energy: -64.592949 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -3.786 tors. eta vs tors. theta energy: -1.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -512.202586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.202586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.202586 (E_RNA) where: Base-Base interactions energy: -362.915 where: short stacking energy: -153.407 Base-Backbone interact. energy: -1.419 local terms energy: -147.869335 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -484.035489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.035489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.035489 (E_RNA) where: Base-Base interactions energy: -337.904 where: short stacking energy: -151.811 Base-Backbone interact. energy: -0.612 local terms energy: -145.519076 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -474.649733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.649733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.649733 (E_RNA) where: Base-Base interactions energy: -317.696 where: short stacking energy: -155.894 Base-Backbone interact. energy: -0.130 local terms energy: -156.824568 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -449.769789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.769789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.769789 (E_RNA) where: Base-Base interactions energy: -300.390 where: short stacking energy: -126.534 Base-Backbone interact. energy: -0.546 local terms energy: -148.833327 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -32.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -429.724899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.724899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.724899 (E_RNA) where: Base-Base interactions energy: -282.202 where: short stacking energy: -111.353 Base-Backbone interact. energy: -0.280 local terms energy: -147.242526 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -27.505 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: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -430.046900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.046900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.046900 (E_RNA) where: Base-Base interactions energy: -292.758 where: short stacking energy: -131.455 Base-Backbone interact. energy: -0.580 local terms energy: -136.709210 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -385.801437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.801437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.801437 (E_RNA) where: Base-Base interactions energy: -254.065 where: short stacking energy: -120.037 Base-Backbone interact. energy: -0.349 local terms energy: -131.387074 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -33.094 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: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -335.741976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.741976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.741976 (E_RNA) where: Base-Base interactions energy: -210.232 where: short stacking energy: -101.979 Base-Backbone interact. energy: -0.345 local terms energy: -125.165043 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -17.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -176.003256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.003256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.003256 (E_RNA) where: Base-Base interactions energy: -80.308 where: short stacking energy: -43.789 Base-Backbone interact. energy: -0.867 local terms energy: -94.828096 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: 2.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -158.474012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.474012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.474012 (E_RNA) where: Base-Base interactions energy: -65.408 where: short stacking energy: -64.850 Base-Backbone interact. energy: -0.343 local terms energy: -92.722901 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -22.942 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: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -513.761297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.761297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.761297 (E_RNA) where: Base-Base interactions energy: -361.334 where: short stacking energy: -139.554 Base-Backbone interact. energy: -1.039 local terms energy: -151.388825 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -32.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -467.524272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.524272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.524272 (E_RNA) where: Base-Base interactions energy: -303.386 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.114 local terms energy: -164.024399 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -472.069203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.069203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.069203 (E_RNA) where: Base-Base interactions energy: -324.602 where: short stacking energy: -150.559 Base-Backbone interact. energy: -0.020 local terms energy: -147.447371 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -43.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -461.560958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.560958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.560958 (E_RNA) where: Base-Base interactions energy: -319.634 where: short stacking energy: -149.983 Base-Backbone interact. energy: -0.229 local terms energy: -141.697965 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -432.749599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.749599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.749599 (E_RNA) where: Base-Base interactions energy: -282.572 where: short stacking energy: -132.441 Base-Backbone interact. energy: -0.721 local terms energy: -149.456801 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -435.580423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.580423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.580423 (E_RNA) where: Base-Base interactions energy: -297.535 where: short stacking energy: -126.441 Base-Backbone interact. energy: 0.141 local terms energy: -138.186592 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -31.469 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: 409 Temperature: 1.200000 Total energy: -384.617987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.617987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.617987 (E_RNA) where: Base-Base interactions energy: -259.426 where: short stacking energy: -117.008 Base-Backbone interact. energy: -0.518 local terms energy: -124.674736 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -27.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -344.397119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.397119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.397119 (E_RNA) where: Base-Base interactions energy: -236.998 where: short stacking energy: -90.480 Base-Backbone interact. energy: -0.261 local terms energy: -107.138409 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -10.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -163.804641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.804641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.804641 (E_RNA) where: Base-Base interactions energy: -73.452 where: short stacking energy: -44.589 Base-Backbone interact. energy: -0.071 local terms energy: -90.281243 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -0.297 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: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -159.453510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.453510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.453510 (E_RNA) where: Base-Base interactions energy: -67.158 where: short stacking energy: -46.951 Base-Backbone interact. energy: 0.640 local terms energy: -92.935655 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: 3.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -526.317022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.317022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.317022 (E_RNA) where: Base-Base interactions energy: -377.975 where: short stacking energy: -151.298 Base-Backbone interact. energy: -1.975 local terms energy: -146.367068 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -479.444923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.444923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.444923 (E_RNA) where: Base-Base interactions energy: -307.509 where: short stacking energy: -170.584 Base-Backbone interact. energy: -0.095 local terms energy: -171.841499 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -462.163674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.163674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.163674 (E_RNA) where: Base-Base interactions energy: -319.604 where: short stacking energy: -145.351 Base-Backbone interact. energy: -0.361 local terms energy: -142.198866 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -458.783071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.783071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.783071 (E_RNA) where: Base-Base interactions energy: -315.367 where: short stacking energy: -131.496 Base-Backbone interact. energy: -0.261 local terms energy: -143.154642 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -441.511059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.511059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.511059 (E_RNA) where: Base-Base interactions energy: -298.365 where: short stacking energy: -128.583 Base-Backbone interact. energy: -0.135 local terms energy: -143.011579 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -409.979437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.979437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.979437 (E_RNA) where: Base-Base interactions energy: -278.533 where: short stacking energy: -118.293 Base-Backbone interact. energy: -1.047 local terms energy: -130.398750 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -32.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -366.524170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.524170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.524170 (E_RNA) where: Base-Base interactions energy: -249.589 where: short stacking energy: -103.035 Base-Backbone interact. energy: -0.363 local terms energy: -116.572580 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -24.911 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: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -369.841813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.841813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.841813 (E_RNA) where: Base-Base interactions energy: -252.078 where: short stacking energy: -109.646 Base-Backbone interact. energy: -0.094 local terms energy: -117.669710 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -19.595 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: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -152.726020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.726020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.726020 (E_RNA) where: Base-Base interactions energy: -64.829 where: short stacking energy: -50.980 Base-Backbone interact. energy: -0.150 local terms energy: -87.747033 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: 4.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -151.836179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.836179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.836179 (E_RNA) where: Base-Base interactions energy: -55.204 where: short stacking energy: -50.833 Base-Backbone interact. energy: -0.634 local terms energy: -95.997971 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -0.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -522.832775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.832775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.832775 (E_RNA) where: Base-Base interactions energy: -372.284 where: short stacking energy: -162.823 Base-Backbone interact. energy: 0.859 local terms energy: -151.407641 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -473.170477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.170477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.170477 (E_RNA) where: Base-Base interactions energy: -322.255 where: short stacking energy: -150.230 Base-Backbone interact. energy: -0.044 local terms energy: -150.870746 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -468.646048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.646048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.646048 (E_RNA) where: Base-Base interactions energy: -305.417 where: short stacking energy: -162.240 Base-Backbone interact. energy: -0.047 local terms energy: -163.181240 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -446.224104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.224104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.224104 (E_RNA) where: Base-Base interactions energy: -308.185 where: short stacking energy: -130.830 Base-Backbone interact. energy: -0.010 local terms energy: -138.028767 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -32.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -437.281842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.281842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.281842 (E_RNA) where: Base-Base interactions energy: -301.634 where: short stacking energy: -129.806 Base-Backbone interact. energy: -0.665 local terms energy: -134.983215 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -15.470 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: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -415.397636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.397636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.397636 (E_RNA) where: Base-Base interactions energy: -274.345 where: short stacking energy: -125.131 Base-Backbone interact. energy: -1.200 local terms energy: -139.852454 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -17.383 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: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -400.598575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.598575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.598575 (E_RNA) where: Base-Base interactions energy: -272.696 where: short stacking energy: -115.476 Base-Backbone interact. energy: -0.198 local terms energy: -127.704916 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -25.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -357.520163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.520163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.520163 (E_RNA) where: Base-Base interactions energy: -241.263 where: short stacking energy: -96.231 Base-Backbone interact. energy: -0.299 local terms energy: -115.957830 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -11.760 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: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -147.303768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.303768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.303768 (E_RNA) where: Base-Base interactions energy: -44.660 where: short stacking energy: -40.735 Base-Backbone interact. energy: 0.286 local terms energy: -102.929197 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -2.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -159.030234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.030234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.030234 (E_RNA) where: Base-Base interactions energy: -75.619 where: short stacking energy: -57.051 Base-Backbone interact. energy: -0.526 local terms energy: -82.885174 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -5.816 tors. eta vs tors. theta energy: -5.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -520.413940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.413940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.413940 (E_RNA) where: Base-Base interactions energy: -372.155 where: short stacking energy: -156.627 Base-Backbone interact. energy: -0.959 local terms energy: -147.299523 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -476.388154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.388154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.388154 (E_RNA) where: Base-Base interactions energy: -320.884 where: short stacking energy: -136.777 Base-Backbone interact. energy: -0.125 local terms energy: -155.379295 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -37.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -461.351083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.351083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.351083 (E_RNA) where: Base-Base interactions energy: -312.030 where: short stacking energy: -132.572 Base-Backbone interact. energy: -0.578 local terms energy: -148.742423 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -33.395 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: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -457.635798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.635798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.635798 (E_RNA) where: Base-Base interactions energy: -302.378 where: short stacking energy: -153.487 Base-Backbone interact. energy: -0.350 local terms energy: -154.907699 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -444.671791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.671791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.671791 (E_RNA) where: Base-Base interactions energy: -302.502 where: short stacking energy: -130.444 Base-Backbone interact. energy: 2.203 local terms energy: -144.372781 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -36.560 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: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -431.210935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.210935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.210935 (E_RNA) where: Base-Base interactions energy: -301.981 where: short stacking energy: -129.050 Base-Backbone interact. energy: 0.300 local terms energy: -129.529915 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -407.993138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.993138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.993138 (E_RNA) where: Base-Base interactions energy: -280.073 where: short stacking energy: -120.806 Base-Backbone interact. energy: -0.268 local terms energy: -127.652745 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -33.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -382.669015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.669015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.669015 (E_RNA) where: Base-Base interactions energy: -258.868 where: short stacking energy: -117.415 Base-Backbone interact. energy: -0.529 local terms energy: -123.272583 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -15.540 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: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -175.868821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.868821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.868821 (E_RNA) where: Base-Base interactions energy: -86.861 where: short stacking energy: -51.770 Base-Backbone interact. energy: 0.368 local terms energy: -89.375398 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -2.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -148.951240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.951240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.951240 (E_RNA) where: Base-Base interactions energy: -52.896 where: short stacking energy: -52.896 Base-Backbone interact. energy: 1.470 local terms energy: -97.525183 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -3.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -522.354972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.354972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.354972 (E_RNA) where: Base-Base interactions energy: -366.097 where: short stacking energy: -155.810 Base-Backbone interact. energy: -0.617 local terms energy: -155.641111 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -41.643 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: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -486.012100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.012100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.012100 (E_RNA) where: Base-Base interactions energy: -335.931 where: short stacking energy: -147.107 Base-Backbone interact. energy: -0.714 local terms energy: -149.366934 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -465.929952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.929952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.929952 (E_RNA) where: Base-Base interactions energy: -318.623 where: short stacking energy: -140.579 Base-Backbone interact. energy: -0.186 local terms energy: -147.120982 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -17.949 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: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -454.941461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.941461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.941461 (E_RNA) where: Base-Base interactions energy: -313.902 where: short stacking energy: -134.751 Base-Backbone interact. energy: -0.243 local terms energy: -140.796677 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -30.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -444.299957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.299957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.299957 (E_RNA) where: Base-Base interactions energy: -292.194 where: short stacking energy: -145.386 Base-Backbone interact. energy: 0.260 local terms energy: -152.365311 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -23.492 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: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -418.298998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.298998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.298998 (E_RNA) where: Base-Base interactions energy: -280.290 where: short stacking energy: -128.963 Base-Backbone interact. energy: -0.314 local terms energy: -137.695045 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -31.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -418.744501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.744501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.744501 (E_RNA) where: Base-Base interactions energy: -273.201 where: short stacking energy: -126.309 Base-Backbone interact. energy: -0.629 local terms energy: -144.914028 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -33.114 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: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -377.036256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.036256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.036256 (E_RNA) where: Base-Base interactions energy: -251.166 where: short stacking energy: -113.498 Base-Backbone interact. energy: -0.095 local terms energy: -125.775288 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -34.632 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: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -186.983789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.983789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.983789 (E_RNA) where: Base-Base interactions energy: -91.934 where: short stacking energy: -36.114 Base-Backbone interact. energy: -0.385 local terms energy: -94.665583 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: 1.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -139.743135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.743135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.743135 (E_RNA) where: Base-Base interactions energy: -49.722 where: short stacking energy: -32.674 Base-Backbone interact. energy: -0.300 local terms energy: -89.721077 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: 0.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -523.670399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.670399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.670399 (E_RNA) where: Base-Base interactions energy: -383.843 where: short stacking energy: -157.807 Base-Backbone interact. energy: -0.621 local terms energy: -139.206169 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -18.301 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: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -465.157181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.157181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.157181 (E_RNA) where: Base-Base interactions energy: -310.113 where: short stacking energy: -146.182 Base-Backbone interact. energy: -0.113 local terms energy: -154.930912 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -470.176742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.176742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.176742 (E_RNA) where: Base-Base interactions energy: -327.217 where: short stacking energy: -141.363 Base-Backbone interact. energy: -0.895 local terms energy: -142.064568 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -35.575 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: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -445.938136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.938136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.938136 (E_RNA) where: Base-Base interactions energy: -307.270 where: short stacking energy: -134.767 Base-Backbone interact. energy: -0.235 local terms energy: -138.432629 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -423.808050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.808050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.808050 (E_RNA) where: Base-Base interactions energy: -292.740 where: short stacking energy: -128.184 Base-Backbone interact. energy: -0.345 local terms energy: -130.723713 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -31.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -400.689739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.689739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.689739 (E_RNA) where: Base-Base interactions energy: -274.860 where: short stacking energy: -108.304 Base-Backbone interact. energy: 0.119 local terms energy: -125.948032 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -18.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -408.750490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.750490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.750490 (E_RNA) where: Base-Base interactions energy: -274.194 where: short stacking energy: -124.309 Base-Backbone interact. energy: 0.350 local terms energy: -134.906572 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -31.747 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: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -370.942440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.942440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.942440 (E_RNA) where: Base-Base interactions energy: -240.643 where: short stacking energy: -109.135 Base-Backbone interact. energy: -3.141 local terms energy: -127.158600 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -28.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -192.457500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.457500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.457500 (E_RNA) where: Base-Base interactions energy: -101.622 where: short stacking energy: -47.070 Base-Backbone interact. energy: 0.275 local terms energy: -91.110063 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: 0.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -145.011584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.011584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.011584 (E_RNA) where: Base-Base interactions energy: -58.344 where: short stacking energy: -38.450 Base-Backbone interact. energy: -1.086 local terms energy: -85.582281 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: 0.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -522.711115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.711115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.711115 (E_RNA) where: Base-Base interactions energy: -369.929 where: short stacking energy: -145.684 Base-Backbone interact. energy: -1.079 local terms energy: -151.702995 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -41.095 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: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -476.485457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.485457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.485457 (E_RNA) where: Base-Base interactions energy: -322.352 where: short stacking energy: -144.529 Base-Backbone interact. energy: 0.062 local terms energy: -154.195292 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -459.565358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.565358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.565358 (E_RNA) where: Base-Base interactions energy: -313.011 where: short stacking energy: -138.757 Base-Backbone interact. energy: -0.409 local terms energy: -146.145785 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -40.289 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: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -440.748507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.748507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.748507 (E_RNA) where: Base-Base interactions energy: -303.166 where: short stacking energy: -125.994 Base-Backbone interact. energy: -0.429 local terms energy: -137.153138 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -29.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -442.897087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.897087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.897087 (E_RNA) where: Base-Base interactions energy: -296.527 where: short stacking energy: -137.400 Base-Backbone interact. energy: -1.016 local terms energy: -145.354310 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -414.181738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.181738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.181738 (E_RNA) where: Base-Base interactions energy: -281.709 where: short stacking energy: -117.407 Base-Backbone interact. energy: -0.596 local terms energy: -131.876836 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -389.754658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.754658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.754658 (E_RNA) where: Base-Base interactions energy: -269.063 where: short stacking energy: -112.402 Base-Backbone interact. energy: 1.705 local terms energy: -122.397303 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -27.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -389.053109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.053109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.053109 (E_RNA) where: Base-Base interactions energy: -264.745 where: short stacking energy: -128.950 Base-Backbone interact. energy: -0.190 local terms energy: -124.117639 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -166.082757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.082757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.082757 (E_RNA) where: Base-Base interactions energy: -72.371 where: short stacking energy: -61.216 Base-Backbone interact. energy: -0.991 local terms energy: -92.720496 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -5.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -152.871944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.871944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.871944 (E_RNA) where: Base-Base interactions energy: -60.519 where: short stacking energy: -43.485 Base-Backbone interact. energy: -0.170 local terms energy: -92.183380 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -0.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -494.236067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.236067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.236067 (E_RNA) where: Base-Base interactions energy: -346.618 where: short stacking energy: -147.316 Base-Backbone interact. energy: -0.138 local terms energy: -147.479742 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -513.088984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.088984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.088984 (E_RNA) where: Base-Base interactions energy: -363.894 where: short stacking energy: -158.982 Base-Backbone interact. energy: -0.302 local terms energy: -148.893381 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -451.715087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.715087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.715087 (E_RNA) where: Base-Base interactions energy: -301.360 where: short stacking energy: -128.586 Base-Backbone interact. energy: -0.345 local terms energy: -150.009453 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -32.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -462.325221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.325221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.325221 (E_RNA) where: Base-Base interactions energy: -321.619 where: short stacking energy: -140.103 Base-Backbone interact. energy: 0.324 local terms energy: -141.029906 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -443.243836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.243836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.243836 (E_RNA) where: Base-Base interactions energy: -295.675 where: short stacking energy: -139.013 Base-Backbone interact. energy: -0.025 local terms energy: -147.543175 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -40.467 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: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -422.869165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.869165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.869165 (E_RNA) where: Base-Base interactions energy: -275.535 where: short stacking energy: -129.618 Base-Backbone interact. energy: -0.688 local terms energy: -146.646424 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -400.872096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.872096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.872096 (E_RNA) where: Base-Base interactions energy: -271.925 where: short stacking energy: -125.095 Base-Backbone interact. energy: -0.868 local terms energy: -128.079666 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -30.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -358.766840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.766840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.766840 (E_RNA) where: Base-Base interactions energy: -246.034 where: short stacking energy: -96.317 Base-Backbone interact. energy: -0.454 local terms energy: -112.278298 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -19.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -166.612216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.612216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.612216 (E_RNA) where: Base-Base interactions energy: -74.306 where: short stacking energy: -49.437 Base-Backbone interact. energy: 0.334 local terms energy: -92.640225 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: 1.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -168.888378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.888378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.888378 (E_RNA) where: Base-Base interactions energy: -89.780 where: short stacking energy: -58.643 Base-Backbone interact. energy: -0.332 local terms energy: -78.776134 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -4.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -497.852691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.852691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.852691 (E_RNA) where: Base-Base interactions energy: -338.056 where: short stacking energy: -157.433 Base-Backbone interact. energy: -0.326 local terms energy: -159.470644 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -37.414 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: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -497.831493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.831493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.831493 (E_RNA) where: Base-Base interactions energy: -350.087 where: short stacking energy: -151.285 Base-Backbone interact. energy: 3.921 local terms energy: -151.665687 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -459.830413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.830413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.830413 (E_RNA) where: Base-Base interactions energy: -299.840 where: short stacking energy: -132.265 Base-Backbone interact. energy: 1.169 local terms energy: -161.159453 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -459.264240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.264240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.264240 (E_RNA) where: Base-Base interactions energy: -305.175 where: short stacking energy: -151.831 Base-Backbone interact. energy: -0.757 local terms energy: -153.331726 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -22.724 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: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -441.843848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.843848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.843848 (E_RNA) where: Base-Base interactions energy: -299.780 where: short stacking energy: -134.242 Base-Backbone interact. energy: 0.061 local terms energy: -142.125084 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -38.581 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: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -426.133785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.133785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.133785 (E_RNA) where: Base-Base interactions energy: -291.822 where: short stacking energy: -130.016 Base-Backbone interact. energy: -0.478 local terms energy: -133.834470 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -39.514 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: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -422.790625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.790625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.790625 (E_RNA) where: Base-Base interactions energy: -279.261 where: short stacking energy: -135.122 Base-Backbone interact. energy: -0.512 local terms energy: -143.016933 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -39.835 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: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -366.398516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.398516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.398516 (E_RNA) where: Base-Base interactions energy: -251.222 where: short stacking energy: -97.558 Base-Backbone interact. energy: -0.436 local terms energy: -114.740981 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -21.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -214.648432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.648432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.648432 (E_RNA) where: Base-Base interactions energy: -116.206 where: short stacking energy: -68.383 Base-Backbone interact. energy: -0.844 local terms energy: -97.598443 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -9.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -157.356273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.356273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.356273 (E_RNA) where: Base-Base interactions energy: -67.014 where: short stacking energy: -42.776 Base-Backbone interact. energy: -0.142 local terms energy: -90.199775 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: 6.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -512.893065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.893065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.893065 (E_RNA) where: Base-Base interactions energy: -361.563 where: short stacking energy: -150.012 Base-Backbone interact. energy: -0.516 local terms energy: -150.814719 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -473.269079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.269079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.269079 (E_RNA) where: Base-Base interactions energy: -321.367 where: short stacking energy: -150.597 Base-Backbone interact. energy: -0.812 local terms energy: -151.090053 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -38.291 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: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -466.292137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.292137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.292137 (E_RNA) where: Base-Base interactions energy: -309.606 where: short stacking energy: -158.471 Base-Backbone interact. energy: -0.712 local terms energy: -155.973723 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -452.222424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.222424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.222424 (E_RNA) where: Base-Base interactions energy: -312.814 where: short stacking energy: -134.578 Base-Backbone interact. energy: -0.895 local terms energy: -138.513029 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -438.793536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.793536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.793536 (E_RNA) where: Base-Base interactions energy: -302.879 where: short stacking energy: -132.432 Base-Backbone interact. energy: -0.128 local terms energy: -135.786179 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -436.171278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.171278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.171278 (E_RNA) where: Base-Base interactions energy: -293.700 where: short stacking energy: -129.119 Base-Backbone interact. energy: -0.927 local terms energy: -141.544135 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -33.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -391.626752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.626752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.626752 (E_RNA) where: Base-Base interactions energy: -259.826 where: short stacking energy: -126.349 Base-Backbone interact. energy: 1.289 local terms energy: -133.089098 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -29.870 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: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -343.333769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.333769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.333769 (E_RNA) where: Base-Base interactions energy: -233.415 where: short stacking energy: -96.727 Base-Backbone interact. energy: 0.138 local terms energy: -110.057316 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -12.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -179.459105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.459105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.459105 (E_RNA) where: Base-Base interactions energy: -93.939 where: short stacking energy: -47.894 Base-Backbone interact. energy: -0.416 local terms energy: -85.104888 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: 1.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -151.258552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.258552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.258552 (E_RNA) where: Base-Base interactions energy: -59.908 where: short stacking energy: -45.603 Base-Backbone interact. energy: -0.798 local terms energy: -90.551634 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -3.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -533.247192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.247192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.247192 (E_RNA) where: Base-Base interactions energy: -370.535 where: short stacking energy: -150.656 Base-Backbone interact. energy: -0.330 local terms energy: -162.381860 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -39.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -468.095030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.095030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.095030 (E_RNA) where: Base-Base interactions energy: -319.163 where: short stacking energy: -136.649 Base-Backbone interact. energy: -0.190 local terms energy: -148.741730 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -35.756 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: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -472.835484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.835484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.835484 (E_RNA) where: Base-Base interactions energy: -312.602 where: short stacking energy: -151.715 Base-Backbone interact. energy: -0.447 local terms energy: -159.785772 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -460.763471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.763471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.763471 (E_RNA) where: Base-Base interactions energy: -311.562 where: short stacking energy: -143.222 Base-Backbone interact. energy: -0.117 local terms energy: -149.084539 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -40.514 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: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -436.889215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.889215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.889215 (E_RNA) where: Base-Base interactions energy: -297.168 where: short stacking energy: -130.463 Base-Backbone interact. energy: -0.183 local terms energy: -139.539144 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -35.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -430.666324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.666324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.666324 (E_RNA) where: Base-Base interactions energy: -296.092 where: short stacking energy: -120.625 Base-Backbone interact. energy: -0.510 local terms energy: -134.064536 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -391.148514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.148514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.148514 (E_RNA) where: Base-Base interactions energy: -258.081 where: short stacking energy: -126.517 Base-Backbone interact. energy: -0.253 local terms energy: -132.814489 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -18.806 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: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -335.871958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.871958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.871958 (E_RNA) where: Base-Base interactions energy: -219.211 where: short stacking energy: -88.159 Base-Backbone interact. energy: -0.851 local terms energy: -115.810213 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -22.742 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: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -148.847219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.847219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.847219 (E_RNA) where: Base-Base interactions energy: -55.205 where: short stacking energy: -50.417 Base-Backbone interact. energy: -0.015 local terms energy: -93.626588 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -2.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -193.526083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.526083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.526083 (E_RNA) where: Base-Base interactions energy: -113.900 where: short stacking energy: -61.836 Base-Backbone interact. energy: -0.404 local terms energy: -79.222264 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -0.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -521.283868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.283868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.283868 (E_RNA) where: Base-Base interactions energy: -373.533 where: short stacking energy: -163.014 Base-Backbone interact. energy: 1.833 local terms energy: -149.584159 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -462.105863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.105863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.105863 (E_RNA) where: Base-Base interactions energy: -313.217 where: short stacking energy: -136.085 Base-Backbone interact. energy: 0.383 local terms energy: -149.271944 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -38.845 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: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -464.052329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.052329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.052329 (E_RNA) where: Base-Base interactions energy: -299.313 where: short stacking energy: -146.472 Base-Backbone interact. energy: -0.090 local terms energy: -164.648600 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -26.377 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: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -449.103326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.103326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.103326 (E_RNA) where: Base-Base interactions energy: -313.773 where: short stacking energy: -142.294 Base-Backbone interact. energy: 0.300 local terms energy: -135.629915 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -422.834763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.834763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.834763 (E_RNA) where: Base-Base interactions energy: -287.044 where: short stacking energy: -133.738 Base-Backbone interact. energy: -0.133 local terms energy: -135.657972 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -429.623126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.623126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.623126 (E_RNA) where: Base-Base interactions energy: -304.537 where: short stacking energy: -129.936 Base-Backbone interact. energy: -0.017 local terms energy: -125.068723 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -31.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -376.287862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.287862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.287862 (E_RNA) where: Base-Base interactions energy: -249.790 where: short stacking energy: -111.820 Base-Backbone interact. energy: -1.048 local terms energy: -125.449680 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -24.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -388.801167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.801167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.801167 (E_RNA) where: Base-Base interactions energy: -257.625 where: short stacking energy: -121.486 Base-Backbone interact. energy: -0.056 local terms energy: -131.120443 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -25.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -273.701004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.701004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.701004 (E_RNA) where: Base-Base interactions energy: -170.445 where: short stacking energy: -85.914 Base-Backbone interact. energy: -0.310 local terms energy: -102.946944 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -11.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -137.778114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.778114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.778114 (E_RNA) where: Base-Base interactions energy: -59.180 where: short stacking energy: -51.801 Base-Backbone interact. energy: -0.318 local terms energy: -78.279981 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: 1.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -507.767544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.767544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.767544 (E_RNA) where: Base-Base interactions energy: -360.802 where: short stacking energy: -153.892 Base-Backbone interact. energy: -0.636 local terms energy: -146.329687 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -40.208 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: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -481.966622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.966622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.966622 (E_RNA) where: Base-Base interactions energy: -311.829 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.033 local terms energy: -170.105219 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -29.337 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: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -453.136681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.136681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.136681 (E_RNA) where: Base-Base interactions energy: -308.971 where: short stacking energy: -147.460 Base-Backbone interact. energy: -0.236 local terms energy: -143.929655 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -433.125251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.125251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.125251 (E_RNA) where: Base-Base interactions energy: -298.907 where: short stacking energy: -124.200 Base-Backbone interact. energy: -0.872 local terms energy: -133.346438 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -28.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -442.826027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.826027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.826027 (E_RNA) where: Base-Base interactions energy: -313.304 where: short stacking energy: -130.420 Base-Backbone interact. energy: 2.350 local terms energy: -131.872384 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -10.552 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: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -433.650340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.650340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.650340 (E_RNA) where: Base-Base interactions energy: -300.162 where: short stacking energy: -121.071 Base-Backbone interact. energy: -0.634 local terms energy: -132.854793 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -29.959 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: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -381.622510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.622510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.622510 (E_RNA) where: Base-Base interactions energy: -250.690 where: short stacking energy: -113.329 Base-Backbone interact. energy: 0.630 local terms energy: -131.562932 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -24.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -392.802900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.802900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.802900 (E_RNA) where: Base-Base interactions energy: -267.788 where: short stacking energy: -128.589 Base-Backbone interact. energy: -0.262 local terms energy: -124.752635 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -241.282296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.282296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.282296 (E_RNA) where: Base-Base interactions energy: -137.593 where: short stacking energy: -67.429 Base-Backbone interact. energy: 0.227 local terms energy: -103.917016 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -9.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -137.166212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.166212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.166212 (E_RNA) where: Base-Base interactions energy: -54.004 where: short stacking energy: -45.820 Base-Backbone interact. energy: -0.399 local terms energy: -82.762351 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: 0.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -522.371284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.371284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.371284 (E_RNA) where: Base-Base interactions energy: -371.176 where: short stacking energy: -153.541 Base-Backbone interact. energy: -0.415 local terms energy: -150.780521 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -44.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -477.760870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.760870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.760870 (E_RNA) where: Base-Base interactions energy: -326.049 where: short stacking energy: -163.232 Base-Backbone interact. energy: 1.030 local terms energy: -152.741977 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -45.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -463.067450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.067450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.067450 (E_RNA) where: Base-Base interactions energy: -312.888 where: short stacking energy: -137.491 Base-Backbone interact. energy: -0.760 local terms energy: -149.419059 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -41.939 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: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -444.252974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.252974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.252974 (E_RNA) where: Base-Base interactions energy: -299.423 where: short stacking energy: -136.596 Base-Backbone interact. energy: -0.024 local terms energy: -144.805929 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -440.574615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.574615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.574615 (E_RNA) where: Base-Base interactions energy: -296.792 where: short stacking energy: -136.015 Base-Backbone interact. energy: -0.613 local terms energy: -143.169145 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -21.922 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: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -442.535864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.535864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.535864 (E_RNA) where: Base-Base interactions energy: -297.107 where: short stacking energy: -133.926 Base-Backbone interact. energy: -1.414 local terms energy: -144.013877 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -39.360 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: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -393.747850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.747850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.747850 (E_RNA) where: Base-Base interactions energy: -258.285 where: short stacking energy: -124.336 Base-Backbone interact. energy: 0.686 local terms energy: -136.149354 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -34.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -339.910167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.910167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.910167 (E_RNA) where: Base-Base interactions energy: -234.886 where: short stacking energy: -89.528 Base-Backbone interact. energy: -0.483 local terms energy: -104.541344 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -14.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -261.932713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.932713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.932713 (E_RNA) where: Base-Base interactions energy: -170.934 where: short stacking energy: -71.667 Base-Backbone interact. energy: -0.372 local terms energy: -90.626366 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -14.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -141.476274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.476274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.476274 (E_RNA) where: Base-Base interactions energy: -45.067 where: short stacking energy: -45.243 Base-Backbone interact. energy: -0.378 local terms energy: -96.031794 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -9.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -527.258692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.258692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.258692 (E_RNA) where: Base-Base interactions energy: -364.738 where: short stacking energy: -148.130 Base-Backbone interact. energy: -0.714 local terms energy: -161.806217 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -45.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -469.937515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.937515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.937515 (E_RNA) where: Base-Base interactions energy: -321.271 where: short stacking energy: -156.058 Base-Backbone interact. energy: -0.232 local terms energy: -148.434353 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -464.927207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.927207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.927207 (E_RNA) where: Base-Base interactions energy: -313.727 where: short stacking energy: -142.815 Base-Backbone interact. energy: -0.274 local terms energy: -150.926028 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -452.600194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.600194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.600194 (E_RNA) where: Base-Base interactions energy: -308.015 where: short stacking energy: -144.832 Base-Backbone interact. energy: -0.102 local terms energy: -144.483542 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -20.695 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: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -441.190826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.190826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.190826 (E_RNA) where: Base-Base interactions energy: -299.342 where: short stacking energy: -137.301 Base-Backbone interact. energy: 1.103 local terms energy: -142.952289 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -419.249044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.249044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.249044 (E_RNA) where: Base-Base interactions energy: -280.720 where: short stacking energy: -111.573 Base-Backbone interact. energy: -1.209 local terms energy: -137.320244 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -30.171 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: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -387.629503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.629503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.629503 (E_RNA) where: Base-Base interactions energy: -249.922 where: short stacking energy: -109.567 Base-Backbone interact. energy: -0.685 local terms energy: -137.022362 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -31.126 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: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -330.841402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.841402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.841402 (E_RNA) where: Base-Base interactions energy: -216.222 where: short stacking energy: -101.540 Base-Backbone interact. energy: 1.014 local terms energy: -115.633023 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -17.694 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: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -261.022650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.022650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.022650 (E_RNA) where: Base-Base interactions energy: -163.945 where: short stacking energy: -65.962 Base-Backbone interact. energy: -0.735 local terms energy: -96.343048 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -3.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -156.309771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.309771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.309771 (E_RNA) where: Base-Base interactions energy: -66.522 where: short stacking energy: -37.783 Base-Backbone interact. energy: 0.514 local terms energy: -90.302175 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -1.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -524.254339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.254339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.254339 (E_RNA) where: Base-Base interactions energy: -366.914 where: short stacking energy: -149.402 Base-Backbone interact. energy: -0.579 local terms energy: -156.761346 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -466.272563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.272563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.272563 (E_RNA) where: Base-Base interactions energy: -304.484 where: short stacking energy: -157.267 Base-Backbone interact. energy: -0.034 local terms energy: -161.754003 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -460.147718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.147718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.147718 (E_RNA) where: Base-Base interactions energy: -321.752 where: short stacking energy: -141.098 Base-Backbone interact. energy: -0.820 local terms energy: -137.575669 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -446.462087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.462087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.462087 (E_RNA) where: Base-Base interactions energy: -300.010 where: short stacking energy: -139.399 Base-Backbone interact. energy: -0.272 local terms energy: -146.180462 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -428.755821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.755821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.755821 (E_RNA) where: Base-Base interactions energy: -289.618 where: short stacking energy: -119.274 Base-Backbone interact. energy: -0.152 local terms energy: -138.986532 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -33.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -438.407596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.407596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.407596 (E_RNA) where: Base-Base interactions energy: -302.908 where: short stacking energy: -140.926 Base-Backbone interact. energy: -0.168 local terms energy: -135.331781 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -380.514666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.514666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.514666 (E_RNA) where: Base-Base interactions energy: -260.827 where: short stacking energy: -121.187 Base-Backbone interact. energy: -0.241 local terms energy: -119.446671 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -32.460 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: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -373.704263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.704263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.704263 (E_RNA) where: Base-Base interactions energy: -237.521 where: short stacking energy: -108.918 Base-Backbone interact. energy: -0.370 local terms energy: -135.813345 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -27.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -262.730098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.730098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.730098 (E_RNA) where: Base-Base interactions energy: -157.819 where: short stacking energy: -61.368 Base-Backbone interact. energy: -0.250 local terms energy: -104.660993 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -11.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -200.202493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.202493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.202493 (E_RNA) where: Base-Base interactions energy: -105.392 where: short stacking energy: -59.455 Base-Backbone interact. energy: -0.818 local terms energy: -93.992907 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -3.084 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: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -532.450765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.450765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.450765 (E_RNA) where: Base-Base interactions energy: -372.141 where: short stacking energy: -155.849 Base-Backbone interact. energy: -1.249 local terms energy: -159.060772 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -45.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -467.572534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.572534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.572534 (E_RNA) where: Base-Base interactions energy: -320.029 where: short stacking energy: -147.760 Base-Backbone interact. energy: -0.617 local terms energy: -146.926671 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -36.806 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: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -474.171882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.171882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.171882 (E_RNA) where: Base-Base interactions energy: -310.831 where: short stacking energy: -167.501 Base-Backbone interact. energy: 0.381 local terms energy: -163.721901 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -47.105 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: 425 Temperature: 1.050000 Total energy: -460.461236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.461236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.461236 (E_RNA) where: Base-Base interactions energy: -320.178 where: short stacking energy: -142.637 Base-Backbone interact. energy: -0.584 local terms energy: -139.699942 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -433.892351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.892351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.892351 (E_RNA) where: Base-Base interactions energy: -295.331 where: short stacking energy: -136.209 Base-Backbone interact. energy: 0.829 local terms energy: -139.390142 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -32.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -438.892493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.892493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.892493 (E_RNA) where: Base-Base interactions energy: -305.358 where: short stacking energy: -127.299 Base-Backbone interact. energy: 0.174 local terms energy: -133.708870 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -391.728459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.728459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.728459 (E_RNA) where: Base-Base interactions energy: -260.966 where: short stacking energy: -121.501 Base-Backbone interact. energy: -0.506 local terms energy: -130.256455 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -352.096596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.096596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.096596 (E_RNA) where: Base-Base interactions energy: -253.489 where: short stacking energy: -110.628 Base-Backbone interact. energy: -0.324 local terms energy: -98.283275 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -21.703 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: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -255.518897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.518897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.518897 (E_RNA) where: Base-Base interactions energy: -164.185 where: short stacking energy: -79.995 Base-Backbone interact. energy: -0.458 local terms energy: -90.875488 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -9.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -198.346883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.346883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.346883 (E_RNA) where: Base-Base interactions energy: -104.289 where: short stacking energy: -59.465 Base-Backbone interact. energy: -1.288 local terms energy: -92.770196 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -8.985 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: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -529.227518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.227518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.227518 (E_RNA) where: Base-Base interactions energy: -367.735 where: short stacking energy: -153.083 Base-Backbone interact. energy: -1.008 local terms energy: -160.484104 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -467.596776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.596776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.596776 (E_RNA) where: Base-Base interactions energy: -324.545 where: short stacking energy: -140.703 Base-Backbone interact. energy: -0.550 local terms energy: -142.501781 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -475.613524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.613524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.613524 (E_RNA) where: Base-Base interactions energy: -324.822 where: short stacking energy: -141.654 Base-Backbone interact. energy: 0.643 local terms energy: -151.435163 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -447.538097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.538097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.538097 (E_RNA) where: Base-Base interactions energy: -297.433 where: short stacking energy: -150.885 Base-Backbone interact. energy: -0.460 local terms energy: -149.645838 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -42.670 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: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -452.529309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.529309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.529309 (E_RNA) where: Base-Base interactions energy: -298.623 where: short stacking energy: -139.535 Base-Backbone interact. energy: -1.459 local terms energy: -152.447417 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -446.239653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.239653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.239653 (E_RNA) where: Base-Base interactions energy: -293.908 where: short stacking energy: -129.700 Base-Backbone interact. energy: -1.097 local terms energy: -151.235021 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -38.373 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: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -405.746612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.746612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.746612 (E_RNA) where: Base-Base interactions energy: -256.897 where: short stacking energy: -129.086 Base-Backbone interact. energy: -0.197 local terms energy: -148.652243 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -30.595 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: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -348.171863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.171863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.171863 (E_RNA) where: Base-Base interactions energy: -249.461 where: short stacking energy: -94.948 Base-Backbone interact. energy: 1.834 local terms energy: -100.544749 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -20.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -231.407101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.407101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.407101 (E_RNA) where: Base-Base interactions energy: -136.750 where: short stacking energy: -67.960 Base-Backbone interact. energy: 1.150 local terms energy: -95.806865 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -4.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -228.374076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.374076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.374076 (E_RNA) where: Base-Base interactions energy: -125.622 where: short stacking energy: -70.917 Base-Backbone interact. energy: -0.751 local terms energy: -102.000933 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -7.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -543.461677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.461677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.461677 (E_RNA) where: Base-Base interactions energy: -375.234 where: short stacking energy: -146.263 Base-Backbone interact. energy: -0.361 local terms energy: -167.866973 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -43.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -468.103666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.103666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.103666 (E_RNA) where: Base-Base interactions energy: -307.644 where: short stacking energy: -142.315 Base-Backbone interact. energy: -0.009 local terms energy: -160.450639 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -463.970320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.970320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.970320 (E_RNA) where: Base-Base interactions energy: -308.173 where: short stacking energy: -143.914 Base-Backbone interact. energy: -0.321 local terms energy: -155.475370 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -439.445355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.445355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.445355 (E_RNA) where: Base-Base interactions energy: -294.905 where: short stacking energy: -147.684 Base-Backbone interact. energy: -0.421 local terms energy: -144.120082 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -42.346 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: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -443.387697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.387697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.387697 (E_RNA) where: Base-Base interactions energy: -303.982 where: short stacking energy: -138.310 Base-Backbone interact. energy: -0.168 local terms energy: -139.238405 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -404.168579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.168579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.168579 (E_RNA) where: Base-Base interactions energy: -262.021 where: short stacking energy: -110.803 Base-Backbone interact. energy: -0.574 local terms energy: -141.573563 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -32.373 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: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -374.467447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.467447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.467447 (E_RNA) where: Base-Base interactions energy: -238.718 where: short stacking energy: -116.263 Base-Backbone interact. energy: -0.466 local terms energy: -135.283433 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -335.876429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.876429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.876429 (E_RNA) where: Base-Base interactions energy: -225.530 where: short stacking energy: -95.516 Base-Backbone interact. energy: -0.733 local terms energy: -109.613426 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -14.748 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: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -212.388703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.388703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.388703 (E_RNA) where: Base-Base interactions energy: -125.465 where: short stacking energy: -72.353 Base-Backbone interact. energy: 0.628 local terms energy: -87.551974 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -15.145 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: 427 Temperature: 1.350000 Total energy: -178.053966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.053966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.053966 (E_RNA) where: Base-Base interactions energy: -88.394 where: short stacking energy: -51.020 Base-Backbone interact. energy: -0.038 local terms energy: -89.622368 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -11.684 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -2.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -532.114007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.114007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.114007 (E_RNA) where: Base-Base interactions energy: -370.446 where: short stacking energy: -145.433 Base-Backbone interact. energy: 0.371 local terms energy: -162.038565 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -469.147355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.147355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.147355 (E_RNA) where: Base-Base interactions energy: -310.977 where: short stacking energy: -145.945 Base-Backbone interact. energy: 0.249 local terms energy: -158.418963 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -39.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -460.891375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.891375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.891375 (E_RNA) where: Base-Base interactions energy: -301.661 where: short stacking energy: -146.915 Base-Backbone interact. energy: -0.052 local terms energy: -159.177615 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -39.895 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: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -451.330386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.330386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.330386 (E_RNA) where: Base-Base interactions energy: -303.892 where: short stacking energy: -126.367 Base-Backbone interact. energy: -0.057 local terms energy: -147.382035 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -32.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -441.710371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.710371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.710371 (E_RNA) where: Base-Base interactions energy: -307.358 where: short stacking energy: -135.458 Base-Backbone interact. energy: -0.137 local terms energy: -134.215244 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -18.375 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: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -416.660299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.660299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.660299 (E_RNA) where: Base-Base interactions energy: -273.092 where: short stacking energy: -122.455 Base-Backbone interact. energy: -0.451 local terms energy: -143.116709 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -27.147 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: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -371.742530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.742530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.742530 (E_RNA) where: Base-Base interactions energy: -241.425 where: short stacking energy: -114.440 Base-Backbone interact. energy: -0.741 local terms energy: -129.576865 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -30.483 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: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -327.924971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.924971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.924971 (E_RNA) where: Base-Base interactions energy: -205.701 where: short stacking energy: -96.736 Base-Backbone interact. energy: -0.602 local terms energy: -121.621302 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -24.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -235.338056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.338056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.338056 (E_RNA) where: Base-Base interactions energy: -128.620 where: short stacking energy: -58.404 Base-Backbone interact. energy: -0.615 local terms energy: -106.102989 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -7.125 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: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -138.055446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.055446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.055446 (E_RNA) where: Base-Base interactions energy: -40.148 where: short stacking energy: -38.539 Base-Backbone interact. energy: -0.547 local terms energy: -97.360887 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -5.264 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: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -532.145640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.145640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.145640 (E_RNA) where: Base-Base interactions energy: -368.882 where: short stacking energy: -150.104 Base-Backbone interact. energy: -0.680 local terms energy: -162.583068 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -41.160 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: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -475.784237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.784237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.784237 (E_RNA) where: Base-Base interactions energy: -315.914 where: short stacking energy: -152.733 Base-Backbone interact. energy: -0.046 local terms energy: -159.824006 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -34.591 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -464.192280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.192280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.192280 (E_RNA) where: Base-Base interactions energy: -322.523 where: short stacking energy: -136.960 Base-Backbone interact. energy: -0.609 local terms energy: -141.060607 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -28.779 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: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -445.388738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.388738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.388738 (E_RNA) where: Base-Base interactions energy: -302.588 where: short stacking energy: -132.073 Base-Backbone interact. energy: -0.029 local terms energy: -142.772406 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -432.242172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.242172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.242172 (E_RNA) where: Base-Base interactions energy: -297.718 where: short stacking energy: -138.168 Base-Backbone interact. energy: -0.567 local terms energy: -133.957141 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -434.655789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.655789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.655789 (E_RNA) where: Base-Base interactions energy: -292.004 where: short stacking energy: -129.373 Base-Backbone interact. energy: 0.266 local terms energy: -142.917961 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -35.075 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: 429 Temperature: 1.200000 Total energy: -371.749454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.749454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.749454 (E_RNA) where: Base-Base interactions energy: -245.868 where: short stacking energy: -106.572 Base-Backbone interact. energy: -0.090 local terms energy: -125.792176 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -21.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -288.933305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.933305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.933305 (E_RNA) where: Base-Base interactions energy: -169.337 where: short stacking energy: -77.954 Base-Backbone interact. energy: -0.501 local terms energy: -119.095000 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -267.979105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.979105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.979105 (E_RNA) where: Base-Base interactions energy: -165.201 where: short stacking energy: -72.744 Base-Backbone interact. energy: -0.222 local terms energy: -102.555817 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -14.597 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: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -143.883285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.883285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.883285 (E_RNA) where: Base-Base interactions energy: -57.899 where: short stacking energy: -53.239 Base-Backbone interact. energy: -0.349 local terms energy: -85.635219 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: 2.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -524.784016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.784016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.784016 (E_RNA) where: Base-Base interactions energy: -373.005 where: short stacking energy: -149.491 Base-Backbone interact. energy: -0.284 local terms energy: -151.494689 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -42.452 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: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -483.214218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.214218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.214218 (E_RNA) where: Base-Base interactions energy: -319.722 where: short stacking energy: -160.018 Base-Backbone interact. energy: 1.333 local terms energy: -164.825362 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -461.841915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.841915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.841915 (E_RNA) where: Base-Base interactions energy: -316.356 where: short stacking energy: -143.406 Base-Backbone interact. energy: -0.479 local terms energy: -145.006820 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -448.815648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.815648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.815648 (E_RNA) where: Base-Base interactions energy: -315.901 where: short stacking energy: -132.246 Base-Backbone interact. energy: -1.102 local terms energy: -131.812515 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -30.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -424.002003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.002003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.002003 (E_RNA) where: Base-Base interactions energy: -303.387 where: short stacking energy: -125.849 Base-Backbone interact. energy: -0.255 local terms energy: -120.360407 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -27.244 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: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -412.641876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.641876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.641876 (E_RNA) where: Base-Base interactions energy: -284.749 where: short stacking energy: -117.918 Base-Backbone interact. energy: -0.526 local terms energy: -127.366737 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -24.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -372.033163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.033163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.033163 (E_RNA) where: Base-Base interactions energy: -239.182 where: short stacking energy: -112.096 Base-Backbone interact. energy: -0.131 local terms energy: -132.720363 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -23.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -298.104298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.104298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.104298 (E_RNA) where: Base-Base interactions energy: -186.098 where: short stacking energy: -91.770 Base-Backbone interact. energy: -0.217 local terms energy: -111.789232 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -18.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -310.857322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.857322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.857322 (E_RNA) where: Base-Base interactions energy: -197.881 where: short stacking energy: -88.100 Base-Backbone interact. energy: 1.250 local terms energy: -114.226928 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -16.534 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: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -138.479373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.479373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.479373 (E_RNA) where: Base-Base interactions energy: -59.955 where: short stacking energy: -52.584 Base-Backbone interact. energy: -0.319 local terms energy: -78.205829 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: 9.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -527.200555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.200555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.200555 (E_RNA) where: Base-Base interactions energy: -366.020 where: short stacking energy: -166.897 Base-Backbone interact. energy: 0.125 local terms energy: -161.305306 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -478.401577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.401577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.401577 (E_RNA) where: Base-Base interactions energy: -308.776 where: short stacking energy: -163.301 Base-Backbone interact. energy: -0.011 local terms energy: -169.614235 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -44.921 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: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -459.302808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.302808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.302808 (E_RNA) where: Base-Base interactions energy: -302.433 where: short stacking energy: -140.732 Base-Backbone interact. energy: 0.161 local terms energy: -157.031158 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -35.830 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: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -437.586366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.586366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.586366 (E_RNA) where: Base-Base interactions energy: -303.811 where: short stacking energy: -120.651 Base-Backbone interact. energy: -0.445 local terms energy: -133.330554 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -7.452 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: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -430.357148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.357148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.357148 (E_RNA) where: Base-Base interactions energy: -289.542 where: short stacking energy: -121.039 Base-Backbone interact. energy: 0.835 local terms energy: -141.650061 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -29.986 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: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -399.666504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.666504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.666504 (E_RNA) where: Base-Base interactions energy: -261.466 where: short stacking energy: -108.270 Base-Backbone interact. energy: -1.902 local terms energy: -136.298625 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -23.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -346.973056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.973056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.973056 (E_RNA) where: Base-Base interactions energy: -231.254 where: short stacking energy: -98.761 Base-Backbone interact. energy: -0.283 local terms energy: -115.436283 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -17.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -327.097213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.097213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.097213 (E_RNA) where: Base-Base interactions energy: -210.269 where: short stacking energy: -82.386 Base-Backbone interact. energy: -0.403 local terms energy: -116.425546 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -17.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -303.950964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.950964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.950964 (E_RNA) where: Base-Base interactions energy: -200.935 where: short stacking energy: -103.111 Base-Backbone interact. energy: 0.767 local terms energy: -103.782854 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -21.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -186.635450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.635450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.635450 (E_RNA) where: Base-Base interactions energy: -87.647 where: short stacking energy: -51.464 Base-Backbone interact. energy: 0.127 local terms energy: -99.114870 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -3.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -525.365262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.365262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.365262 (E_RNA) where: Base-Base interactions energy: -367.718 where: short stacking energy: -160.476 Base-Backbone interact. energy: -2.301 local terms energy: -155.346691 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -42.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -467.033089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.033089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.033089 (E_RNA) where: Base-Base interactions energy: -305.159 where: short stacking energy: -153.153 Base-Backbone interact. energy: -0.475 local terms energy: -161.398371 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -443.633760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.633760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.633760 (E_RNA) where: Base-Base interactions energy: -302.544 where: short stacking energy: -138.171 Base-Backbone interact. energy: -0.990 local terms energy: -140.100245 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -466.065909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.065909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.065909 (E_RNA) where: Base-Base interactions energy: -331.603 where: short stacking energy: -139.878 Base-Backbone interact. energy: -0.262 local terms energy: -134.201199 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -32.829 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: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -436.324055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.324055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.324055 (E_RNA) where: Base-Base interactions energy: -297.042 where: short stacking energy: -135.415 Base-Backbone interact. energy: -0.464 local terms energy: -138.817999 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -426.157372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.157372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.157372 (E_RNA) where: Base-Base interactions energy: -291.370 where: short stacking energy: -139.631 Base-Backbone interact. energy: -0.325 local terms energy: -134.461975 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -33.501 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: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -344.100212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.100212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.100212 (E_RNA) where: Base-Base interactions energy: -222.119 where: short stacking energy: -102.456 Base-Backbone interact. energy: -0.459 local terms energy: -121.522692 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -19.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -360.432995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.432995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.432995 (E_RNA) where: Base-Base interactions energy: -232.300 where: short stacking energy: -118.693 Base-Backbone interact. energy: -0.328 local terms energy: -127.805499 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -29.726 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: 432 Temperature: 1.300000 Total energy: -201.008412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.008412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.008412 (E_RNA) where: Base-Base interactions energy: -112.905 where: short stacking energy: -71.351 Base-Backbone interact. energy: 1.631 local terms energy: -89.734027 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -4.609 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: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -264.571338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.571338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.571338 (E_RNA) where: Base-Base interactions energy: -159.301 where: short stacking energy: -76.226 Base-Backbone interact. energy: -0.597 local terms energy: -104.673098 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -12.876 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: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -518.724218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.724218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.724218 (E_RNA) where: Base-Base interactions energy: -371.475 where: short stacking energy: -154.237 Base-Backbone interact. energy: -0.948 local terms energy: -146.301382 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -477.865662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.865662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.865662 (E_RNA) where: Base-Base interactions energy: -312.296 where: short stacking energy: -153.639 Base-Backbone interact. energy: -0.326 local terms energy: -165.243519 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -45.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -448.235532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.235532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.235532 (E_RNA) where: Base-Base interactions energy: -293.309 where: short stacking energy: -127.076 Base-Backbone interact. energy: -0.304 local terms energy: -154.622697 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -470.507475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.507475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.507475 (E_RNA) where: Base-Base interactions energy: -326.943 where: short stacking energy: -132.184 Base-Backbone interact. energy: -1.142 local terms energy: -142.422524 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -35.588 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: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -425.961844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.961844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.961844 (E_RNA) where: Base-Base interactions energy: -295.886 where: short stacking energy: -127.156 Base-Backbone interact. energy: 0.549 local terms energy: -130.624771 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -15.283 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: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -362.105796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.105796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.105796 (E_RNA) where: Base-Base interactions energy: -246.810 where: short stacking energy: -112.770 Base-Backbone interact. energy: -1.073 local terms energy: -114.222898 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -23.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -401.195609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.195609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.195609 (E_RNA) where: Base-Base interactions energy: -266.384 where: short stacking energy: -121.862 Base-Backbone interact. energy: 0.243 local terms energy: -135.053956 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -16.992 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: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -361.691001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.691001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.691001 (E_RNA) where: Base-Base interactions energy: -228.724 where: short stacking energy: -108.835 Base-Backbone interact. energy: -0.150 local terms energy: -132.817926 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -30.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -200.180860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.180860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.180860 (E_RNA) where: Base-Base interactions energy: -94.973 where: short stacking energy: -71.744 Base-Backbone interact. energy: -0.317 local terms energy: -104.890085 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -11.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -207.828770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.828770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.828770 (E_RNA) where: Base-Base interactions energy: -128.797 where: short stacking energy: -66.477 Base-Backbone interact. energy: 0.264 local terms energy: -79.296016 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -4.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -479.096745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.096745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.096745 (E_RNA) where: Base-Base interactions energy: -324.142 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.252 local terms energy: -154.702750 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -42.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -514.274789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.274789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.274789 (E_RNA) where: Base-Base interactions energy: -363.347 where: short stacking energy: -147.532 Base-Backbone interact. energy: -0.870 local terms energy: -150.058397 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -486.940771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.940771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.940771 (E_RNA) where: Base-Base interactions energy: -335.232 where: short stacking energy: -136.736 Base-Backbone interact. energy: -0.023 local terms energy: -151.685916 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -33.616 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: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -420.848052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.848052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.848052 (E_RNA) where: Base-Base interactions energy: -284.656 where: short stacking energy: -114.548 Base-Backbone interact. energy: -1.781 local terms energy: -134.410900 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -25.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -439.588633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.588633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.588633 (E_RNA) where: Base-Base interactions energy: -299.841 where: short stacking energy: -140.783 Base-Backbone interact. energy: -1.076 local terms energy: -138.671579 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -391.810890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.810890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.810890 (E_RNA) where: Base-Base interactions energy: -251.598 where: short stacking energy: -114.118 Base-Backbone interact. energy: -0.333 local terms energy: -139.879871 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -28.073 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: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -392.485480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.485480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.485480 (E_RNA) where: Base-Base interactions energy: -270.287 where: short stacking energy: -112.984 Base-Backbone interact. energy: -0.432 local terms energy: -121.766454 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -31.840 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: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -361.216094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.216094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.216094 (E_RNA) where: Base-Base interactions energy: -240.814 where: short stacking energy: -118.904 Base-Backbone interact. energy: -0.239 local terms energy: -120.162911 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -30.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -225.225346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.225346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.225346 (E_RNA) where: Base-Base interactions energy: -125.426 where: short stacking energy: -78.364 Base-Backbone interact. energy: 0.021 local terms energy: -99.820080 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -13.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -198.903835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.903835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.903835 (E_RNA) where: Base-Base interactions energy: -110.907 where: short stacking energy: -59.859 Base-Backbone interact. energy: -0.271 local terms energy: -87.726056 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: 1.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -484.604600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.604600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.604600 (E_RNA) where: Base-Base interactions energy: -313.761 where: short stacking energy: -166.709 Base-Backbone interact. energy: -0.091 local terms energy: -170.752708 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -498.928274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.928274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.928274 (E_RNA) where: Base-Base interactions energy: -350.932 where: short stacking energy: -147.830 Base-Backbone interact. energy: 1.412 local terms energy: -149.407491 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -41.133 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: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -478.565425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.565425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.565425 (E_RNA) where: Base-Base interactions energy: -334.039 where: short stacking energy: -136.359 Base-Backbone interact. energy: -1.287 local terms energy: -143.239392 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -459.708170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.708170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.708170 (E_RNA) where: Base-Base interactions energy: -308.196 where: short stacking energy: -129.342 Base-Backbone interact. energy: -1.217 local terms energy: -150.295385 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -35.646 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: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -414.868401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.868401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.868401 (E_RNA) where: Base-Base interactions energy: -274.943 where: short stacking energy: -118.907 Base-Backbone interact. energy: -1.436 local terms energy: -138.489303 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -24.503 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: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -412.028181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.028181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.028181 (E_RNA) where: Base-Base interactions energy: -281.811 where: short stacking energy: -132.478 Base-Backbone interact. energy: -0.134 local terms energy: -130.083757 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -29.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -368.205067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.205067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.205067 (E_RNA) where: Base-Base interactions energy: -241.871 where: short stacking energy: -102.564 Base-Backbone interact. energy: 0.111 local terms energy: -126.445837 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -27.325 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: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -373.439535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.439535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.439535 (E_RNA) where: Base-Base interactions energy: -249.384 where: short stacking energy: -103.807 Base-Backbone interact. energy: -0.275 local terms energy: -123.780279 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -29.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -230.675054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.675054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.675054 (E_RNA) where: Base-Base interactions energy: -136.995 where: short stacking energy: -80.544 Base-Backbone interact. energy: -0.502 local terms energy: -93.177125 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -7.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -200.660102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.660102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.660102 (E_RNA) where: Base-Base interactions energy: -106.691 where: short stacking energy: -62.437 Base-Backbone interact. energy: 1.958 local terms energy: -95.926584 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -9.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -517.193138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.193138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.193138 (E_RNA) where: Base-Base interactions energy: -376.883 where: short stacking energy: -148.529 Base-Backbone interact. energy: 1.605 local terms energy: -141.914946 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -35.590 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: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -472.499265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.499265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.499265 (E_RNA) where: Base-Base interactions energy: -309.549 where: short stacking energy: -163.547 Base-Backbone interact. energy: -0.595 local terms energy: -162.354888 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -45.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -477.387138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.387138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.387138 (E_RNA) where: Base-Base interactions energy: -335.698 where: short stacking energy: -129.901 Base-Backbone interact. energy: -0.918 local terms energy: -140.770723 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -437.459426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.459426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.459426 (E_RNA) where: Base-Base interactions energy: -293.638 where: short stacking energy: -126.634 Base-Backbone interact. energy: 0.978 local terms energy: -144.799696 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -35.937 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: 436 Temperature: 1.100000 Total energy: -431.692683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.692683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.692683 (E_RNA) where: Base-Base interactions energy: -296.454 where: short stacking energy: -136.252 Base-Backbone interact. energy: 1.062 local terms energy: -136.300518 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -34.880 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: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -395.310320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.310320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.310320 (E_RNA) where: Base-Base interactions energy: -266.780 where: short stacking energy: -108.609 Base-Backbone interact. energy: -0.857 local terms energy: -127.673621 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -383.881433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.881433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.881433 (E_RNA) where: Base-Base interactions energy: -244.250 where: short stacking energy: -121.399 Base-Backbone interact. energy: -0.514 local terms energy: -139.116706 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -34.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -332.806126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.806126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.806126 (E_RNA) where: Base-Base interactions energy: -208.213 where: short stacking energy: -95.569 Base-Backbone interact. energy: -0.171 local terms energy: -124.422016 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -17.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -209.789723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.789723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.789723 (E_RNA) where: Base-Base interactions energy: -99.640 where: short stacking energy: -54.121 Base-Backbone interact. energy: -0.721 local terms energy: -109.428734 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -7.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -211.894015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.894015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.894015 (E_RNA) where: Base-Base interactions energy: -117.294 where: short stacking energy: -69.730 Base-Backbone interact. energy: -0.305 local terms energy: -94.295474 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -4.269 tors. eta vs tors. theta energy: -11.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -520.994368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.994368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.994368 (E_RNA) where: Base-Base interactions energy: -367.368 where: short stacking energy: -150.014 Base-Backbone interact. energy: 0.643 local terms energy: -154.268453 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -39.134 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: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -501.743673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.743673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.743673 (E_RNA) where: Base-Base interactions energy: -352.062 where: short stacking energy: -147.201 Base-Backbone interact. energy: -0.617 local terms energy: -149.064502 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -36.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -456.349533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.349533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.349533 (E_RNA) where: Base-Base interactions energy: -295.575 where: short stacking energy: -148.985 Base-Backbone interact. energy: -0.094 local terms energy: -160.680548 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -41.343 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: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -451.840807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.840807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.840807 (E_RNA) where: Base-Base interactions energy: -310.021 where: short stacking energy: -132.292 Base-Backbone interact. energy: -0.220 local terms energy: -141.599215 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -28.879 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: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -429.295452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.295452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.295452 (E_RNA) where: Base-Base interactions energy: -290.328 where: short stacking energy: -120.433 Base-Backbone interact. energy: -0.337 local terms energy: -138.630903 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -28.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -401.209941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.209941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.209941 (E_RNA) where: Base-Base interactions energy: -268.768 where: short stacking energy: -126.574 Base-Backbone interact. energy: 0.044 local terms energy: -132.485547 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -30.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -402.827290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.827290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.827290 (E_RNA) where: Base-Base interactions energy: -268.490 where: short stacking energy: -132.202 Base-Backbone interact. energy: -0.044 local terms energy: -134.293967 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -17.301 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: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -336.900857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.900857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.900857 (E_RNA) where: Base-Base interactions energy: -217.937 where: short stacking energy: -94.093 Base-Backbone interact. energy: -0.595 local terms energy: -118.369228 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -16.189 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: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -215.435176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.435176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.435176 (E_RNA) where: Base-Base interactions energy: -109.465 where: short stacking energy: -59.857 Base-Backbone interact. energy: -0.594 local terms energy: -105.376774 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -9.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -148.589204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.589204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.589204 (E_RNA) where: Base-Base interactions energy: -69.189 where: short stacking energy: -45.345 Base-Backbone interact. energy: -1.135 local terms energy: -78.264581 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: 7.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -533.302196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.302196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.302196 (E_RNA) where: Base-Base interactions energy: -381.303 where: short stacking energy: -151.219 Base-Backbone interact. energy: -1.854 local terms energy: -150.145085 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -44.471 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: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -494.804824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.804824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.804824 (E_RNA) where: Base-Base interactions energy: -358.914 where: short stacking energy: -140.895 Base-Backbone interact. energy: -0.813 local terms energy: -135.078345 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -468.279395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.279395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.279395 (E_RNA) where: Base-Base interactions energy: -312.306 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.623 local terms energy: -155.351247 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -448.459052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.459052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.459052 (E_RNA) where: Base-Base interactions energy: -298.627 where: short stacking energy: -137.166 Base-Backbone interact. energy: -0.175 local terms energy: -149.657618 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -39.752 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: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -429.954140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.954140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.954140 (E_RNA) where: Base-Base interactions energy: -297.420 where: short stacking energy: -123.421 Base-Backbone interact. energy: -0.342 local terms energy: -132.192788 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -32.467 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: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -399.349358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.349358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.349358 (E_RNA) where: Base-Base interactions energy: -269.967 where: short stacking energy: -121.369 Base-Backbone interact. energy: 0.437 local terms energy: -129.819175 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -26.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -404.569696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.569696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.569696 (E_RNA) where: Base-Base interactions energy: -268.072 where: short stacking energy: -125.377 Base-Backbone interact. energy: 0.904 local terms energy: -137.401130 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -317.055659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.055659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.055659 (E_RNA) where: Base-Base interactions energy: -207.579 where: short stacking energy: -84.676 Base-Backbone interact. energy: -1.688 local terms energy: -107.788669 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -9.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -199.207691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.207691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.207691 (E_RNA) where: Base-Base interactions energy: -104.223 where: short stacking energy: -60.731 Base-Backbone interact. energy: 1.237 local terms energy: -96.221728 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -7.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -183.928281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.928281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.928281 (E_RNA) where: Base-Base interactions energy: -81.432 where: short stacking energy: -53.927 Base-Backbone interact. energy: 0.024 local terms energy: -102.520345 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -5.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -519.150549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.150549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.150549 (E_RNA) where: Base-Base interactions energy: -363.793 where: short stacking energy: -158.432 Base-Backbone interact. energy: 0.202 local terms energy: -155.559108 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -494.835362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.835362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.835362 (E_RNA) where: Base-Base interactions energy: -347.680 where: short stacking energy: -143.097 Base-Backbone interact. energy: -0.233 local terms energy: -146.922769 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -442.284195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.284195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.284195 (E_RNA) where: Base-Base interactions energy: -299.290 where: short stacking energy: -140.153 Base-Backbone interact. energy: -0.301 local terms energy: -142.693766 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -22.096 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: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -431.334084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.334084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.334084 (E_RNA) where: Base-Base interactions energy: -297.967 where: short stacking energy: -121.952 Base-Backbone interact. energy: -0.412 local terms energy: -132.955004 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -31.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -434.017296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.017296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.017296 (E_RNA) where: Base-Base interactions energy: -300.915 where: short stacking energy: -125.659 Base-Backbone interact. energy: -0.491 local terms energy: -132.611804 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -31.545 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: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -416.602529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.602529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.602529 (E_RNA) where: Base-Base interactions energy: -290.258 where: short stacking energy: -123.414 Base-Backbone interact. energy: 0.698 local terms energy: -127.043001 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -389.818975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.818975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.818975 (E_RNA) where: Base-Base interactions energy: -261.429 where: short stacking energy: -115.674 Base-Backbone interact. energy: -0.774 local terms energy: -127.615470 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -26.694 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: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -361.662666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.662666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.662666 (E_RNA) where: Base-Base interactions energy: -252.867 where: short stacking energy: -90.230 Base-Backbone interact. energy: -0.767 local terms energy: -108.028357 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -13.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -204.201335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.201335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.201335 (E_RNA) where: Base-Base interactions energy: -105.074 where: short stacking energy: -60.595 Base-Backbone interact. energy: -0.308 local terms energy: -98.818950 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -9.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -145.405935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.405935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.405935 (E_RNA) where: Base-Base interactions energy: -62.651 where: short stacking energy: -44.406 Base-Backbone interact. energy: -0.295 local terms energy: -82.459304 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -6.314 tors. eta vs tors. theta energy: -0.392 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: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -506.415230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.415230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.415230 (E_RNA) where: Base-Base interactions energy: -349.077 where: short stacking energy: -144.570 Base-Backbone interact. energy: -0.219 local terms energy: -157.119528 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -42.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -517.982840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.982840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.982840 (E_RNA) where: Base-Base interactions energy: -361.020 where: short stacking energy: -157.348 Base-Backbone interact. energy: -0.581 local terms energy: -156.382684 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -438.303551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.303551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.303551 (E_RNA) where: Base-Base interactions energy: -296.294 where: short stacking energy: -131.224 Base-Backbone interact. energy: -0.293 local terms energy: -141.716871 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -427.399173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.399173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.399173 (E_RNA) where: Base-Base interactions energy: -287.058 where: short stacking energy: -135.411 Base-Backbone interact. energy: -0.422 local terms energy: -139.919276 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -427.747010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.747010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.747010 (E_RNA) where: Base-Base interactions energy: -285.633 where: short stacking energy: -126.772 Base-Backbone interact. energy: -0.516 local terms energy: -141.597359 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -394.781586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.781586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.781586 (E_RNA) where: Base-Base interactions energy: -265.421 where: short stacking energy: -119.023 Base-Backbone interact. energy: 0.518 local terms energy: -129.878605 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -26.761 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: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -380.207956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.207956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.207956 (E_RNA) where: Base-Base interactions energy: -260.449 where: short stacking energy: -117.208 Base-Backbone interact. energy: -0.141 local terms energy: -119.618211 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -23.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -382.945609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.945609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.945609 (E_RNA) where: Base-Base interactions energy: -254.781 where: short stacking energy: -123.220 Base-Backbone interact. energy: -0.037 local terms energy: -128.127219 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -31.386 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: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -211.312145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.312145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.312145 (E_RNA) where: Base-Base interactions energy: -111.799 where: short stacking energy: -59.226 Base-Backbone interact. energy: -0.382 local terms energy: -99.131054 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -10.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -155.308327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.308327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.308327 (E_RNA) where: Base-Base interactions energy: -65.328 where: short stacking energy: -52.227 Base-Backbone interact. energy: -0.567 local terms energy: -89.413239 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -7.644 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: 441 Temperature: 0.900000 Total energy: -505.291131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.291131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.291131 (E_RNA) where: Base-Base interactions energy: -348.494 where: short stacking energy: -144.474 Base-Backbone interact. energy: -0.242 local terms energy: -156.554523 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -40.958 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: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -511.420150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.420150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.420150 (E_RNA) where: Base-Base interactions energy: -364.753 where: short stacking energy: -147.427 Base-Backbone interact. energy: 0.084 local terms energy: -146.751175 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -461.734484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.734484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.734484 (E_RNA) where: Base-Base interactions energy: -310.652 where: short stacking energy: -134.720 Base-Backbone interact. energy: -0.672 local terms energy: -150.410054 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -39.447 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: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -447.218243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.218243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.218243 (E_RNA) where: Base-Base interactions energy: -296.870 where: short stacking energy: -133.288 Base-Backbone interact. energy: -0.107 local terms energy: -150.241532 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -407.776869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.776869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.776869 (E_RNA) where: Base-Base interactions energy: -269.007 where: short stacking energy: -123.825 Base-Backbone interact. energy: -0.111 local terms energy: -138.658986 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -33.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -395.521010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.521010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.521010 (E_RNA) where: Base-Base interactions energy: -264.355 where: short stacking energy: -116.501 Base-Backbone interact. energy: -0.196 local terms energy: -130.969266 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -25.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -378.899534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.899534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.899534 (E_RNA) where: Base-Base interactions energy: -248.042 where: short stacking energy: -102.531 Base-Backbone interact. energy: 0.447 local terms energy: -131.303978 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -372.659453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.659453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.659453 (E_RNA) where: Base-Base interactions energy: -248.324 where: short stacking energy: -123.085 Base-Backbone interact. energy: -0.832 local terms energy: -123.503281 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -31.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -262.444718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.444718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.444718 (E_RNA) where: Base-Base interactions energy: -165.332 where: short stacking energy: -79.276 Base-Backbone interact. energy: 0.505 local terms energy: -97.617378 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -9.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -139.947205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.947205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.947205 (E_RNA) where: Base-Base interactions energy: -46.337 where: short stacking energy: -46.337 Base-Backbone interact. energy: 0.427 local terms energy: -94.037159 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -1.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -522.358010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.358010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.358010 (E_RNA) where: Base-Base interactions energy: -364.783 where: short stacking energy: -155.576 Base-Backbone interact. energy: -1.262 local terms energy: -156.312760 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -39.875 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: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -504.279064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.279064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.279064 (E_RNA) where: Base-Base interactions energy: -347.212 where: short stacking energy: -148.761 Base-Backbone interact. energy: -0.303 local terms energy: -156.764447 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -40.533 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: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -461.208388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.208388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.208388 (E_RNA) where: Base-Base interactions energy: -306.402 where: short stacking energy: -140.018 Base-Backbone interact. energy: -0.846 local terms energy: -153.960668 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -449.994205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.994205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.994205 (E_RNA) where: Base-Base interactions energy: -313.966 where: short stacking energy: -143.383 Base-Backbone interact. energy: -0.111 local terms energy: -135.917223 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -414.025888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.025888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.025888 (E_RNA) where: Base-Base interactions energy: -267.979 where: short stacking energy: -115.676 Base-Backbone interact. energy: -0.107 local terms energy: -145.939621 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -33.995 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: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -400.779524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.779524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.779524 (E_RNA) where: Base-Base interactions energy: -264.641 where: short stacking energy: -122.826 Base-Backbone interact. energy: 0.206 local terms energy: -136.344412 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -18.147 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: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -389.170048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.170048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.170048 (E_RNA) where: Base-Base interactions energy: -256.055 where: short stacking energy: -117.592 Base-Backbone interact. energy: -0.569 local terms energy: -132.545734 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -25.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -338.802636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.802636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.802636 (E_RNA) where: Base-Base interactions energy: -233.981 where: short stacking energy: -96.558 Base-Backbone interact. energy: -1.057 local terms energy: -103.764679 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -20.966 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: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -285.801346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.801346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.801346 (E_RNA) where: Base-Base interactions energy: -178.093 where: short stacking energy: -98.983 Base-Backbone interact. energy: 0.632 local terms energy: -108.340487 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -17.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -145.851568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.851568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.851568 (E_RNA) where: Base-Base interactions energy: -44.771 where: short stacking energy: -42.585 Base-Backbone interact. energy: 1.008 local terms energy: -102.089334 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -2.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -514.327757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.327757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.327757 (E_RNA) where: Base-Base interactions energy: -358.753 where: short stacking energy: -154.045 Base-Backbone interact. energy: -0.636 local terms energy: -154.938839 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -498.308012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.308012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.308012 (E_RNA) where: Base-Base interactions energy: -346.158 where: short stacking energy: -134.886 Base-Backbone interact. energy: 0.502 local terms energy: -152.652643 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -456.947180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.947180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.947180 (E_RNA) where: Base-Base interactions energy: -312.435 where: short stacking energy: -140.667 Base-Backbone interact. energy: 0.282 local terms energy: -144.794281 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -37.907 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: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -429.489697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.489697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.489697 (E_RNA) where: Base-Base interactions energy: -286.318 where: short stacking energy: -131.488 Base-Backbone interact. energy: -0.425 local terms energy: -142.746567 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -442.590404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.590404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.590404 (E_RNA) where: Base-Base interactions energy: -301.689 where: short stacking energy: -145.037 Base-Backbone interact. energy: 0.203 local terms energy: -141.103591 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -34.952 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: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -388.964423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.964423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.964423 (E_RNA) where: Base-Base interactions energy: -255.656 where: short stacking energy: -117.514 Base-Backbone interact. energy: -0.896 local terms energy: -132.411955 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -32.160 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: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -372.417633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.417633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.417633 (E_RNA) where: Base-Base interactions energy: -250.138 where: short stacking energy: -112.178 Base-Backbone interact. energy: -0.149 local terms energy: -122.130607 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -24.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -320.215823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.215823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.215823 (E_RNA) where: Base-Base interactions energy: -213.547 where: short stacking energy: -93.306 Base-Backbone interact. energy: -0.773 local terms energy: -105.895527 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -12.734 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: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -263.326348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.326348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.326348 (E_RNA) where: Base-Base interactions energy: -164.046 where: short stacking energy: -83.383 Base-Backbone interact. energy: -0.176 local terms energy: -99.105157 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -13.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -155.971248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.971248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.971248 (E_RNA) where: Base-Base interactions energy: -62.473 where: short stacking energy: -51.681 Base-Backbone interact. energy: -1.194 local terms energy: -92.303924 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -3.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -513.830487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.830487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.830487 (E_RNA) where: Base-Base interactions energy: -358.460 where: short stacking energy: -156.521 Base-Backbone interact. energy: -0.844 local terms energy: -154.526386 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -496.000825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.000825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.000825 (E_RNA) where: Base-Base interactions energy: -348.446 where: short stacking energy: -141.154 Base-Backbone interact. energy: -0.495 local terms energy: -147.060407 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -460.398836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.398836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.398836 (E_RNA) where: Base-Base interactions energy: -309.083 where: short stacking energy: -154.259 Base-Backbone interact. energy: 0.046 local terms energy: -151.362610 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -453.079227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.079227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.079227 (E_RNA) where: Base-Base interactions energy: -307.520 where: short stacking energy: -140.030 Base-Backbone interact. energy: -0.101 local terms energy: -145.458118 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -452.167959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.167959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.167959 (E_RNA) where: Base-Base interactions energy: -302.186 where: short stacking energy: -135.566 Base-Backbone interact. energy: -0.215 local terms energy: -149.767708 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -15.586 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: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -397.666334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.666334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.666334 (E_RNA) where: Base-Base interactions energy: -263.619 where: short stacking energy: -124.451 Base-Backbone interact. energy: -0.102 local terms energy: -133.944627 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -389.747161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.747161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.747161 (E_RNA) where: Base-Base interactions energy: -255.742 where: short stacking energy: -119.355 Base-Backbone interact. energy: -0.581 local terms energy: -133.424555 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -31.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -341.204671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.204671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.204671 (E_RNA) where: Base-Base interactions energy: -235.057 where: short stacking energy: -100.483 Base-Backbone interact. energy: -0.594 local terms energy: -105.553844 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -19.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -259.703823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.703823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.703823 (E_RNA) where: Base-Base interactions energy: -137.682 where: short stacking energy: -67.898 Base-Backbone interact. energy: -0.214 local terms energy: -121.808200 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -10.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -151.353941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.353941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.353941 (E_RNA) where: Base-Base interactions energy: -60.320 where: short stacking energy: -52.378 Base-Backbone interact. energy: -0.431 local terms energy: -90.603018 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -3.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -523.805476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.805476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.805476 (E_RNA) where: Base-Base interactions energy: -370.310 where: short stacking energy: -153.488 Base-Backbone interact. energy: -0.433 local terms energy: -153.062691 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -501.008886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.008886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.008886 (E_RNA) where: Base-Base interactions energy: -350.197 where: short stacking energy: -145.829 Base-Backbone interact. energy: 0.691 local terms energy: -151.502563 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -38.215 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: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -458.823345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.823345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.823345 (E_RNA) where: Base-Base interactions energy: -303.239 where: short stacking energy: -158.274 Base-Backbone interact. energy: 2.834 local terms energy: -158.418622 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -457.529873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.529873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.529873 (E_RNA) where: Base-Base interactions energy: -308.317 where: short stacking energy: -141.874 Base-Backbone interact. energy: -0.444 local terms energy: -148.768912 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -41.751 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: 445 Temperature: 1.100000 Total energy: -440.195423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.195423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.195423 (E_RNA) where: Base-Base interactions energy: -299.791 where: short stacking energy: -136.558 Base-Backbone interact. energy: -0.401 local terms energy: -140.003301 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -411.397578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.397578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.397578 (E_RNA) where: Base-Base interactions energy: -281.541 where: short stacking energy: -114.462 Base-Backbone interact. energy: 0.142 local terms energy: -129.999090 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -27.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -364.436475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.436475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.436475 (E_RNA) where: Base-Base interactions energy: -245.882 where: short stacking energy: -111.950 Base-Backbone interact. energy: -0.285 local terms energy: -118.269243 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -28.513 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: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -325.428770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.428770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.428770 (E_RNA) where: Base-Base interactions energy: -212.019 where: short stacking energy: -99.794 Base-Backbone interact. energy: -0.681 local terms energy: -112.728326 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -16.937 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: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -254.059278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.059278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.059278 (E_RNA) where: Base-Base interactions energy: -146.025 where: short stacking energy: -75.395 Base-Backbone interact. energy: -0.951 local terms energy: -107.082844 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -9.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -183.496016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.496016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.496016 (E_RNA) where: Base-Base interactions energy: -108.198 where: short stacking energy: -62.298 Base-Backbone interact. energy: -0.199 local terms energy: -75.098643 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -4.338 tors. eta vs tors. theta energy: -0.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -524.759186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.759186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.759186 (E_RNA) where: Base-Base interactions energy: -374.998 where: short stacking energy: -147.866 Base-Backbone interact. energy: -0.895 local terms energy: -148.866547 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -21.389 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: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -500.203284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.203284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.203284 (E_RNA) where: Base-Base interactions energy: -346.972 where: short stacking energy: -145.223 Base-Backbone interact. energy: -1.097 local terms energy: -152.134284 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -37.663 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: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -447.349854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.349854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.349854 (E_RNA) where: Base-Base interactions energy: -301.412 where: short stacking energy: -131.715 Base-Backbone interact. energy: -0.462 local terms energy: -145.476418 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -32.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -440.103724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.103724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.103724 (E_RNA) where: Base-Base interactions energy: -290.519 where: short stacking energy: -147.647 Base-Backbone interact. energy: -0.012 local terms energy: -149.572609 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -40.276 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: 446 Temperature: 1.100000 Total energy: -405.285001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.285001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.285001 (E_RNA) where: Base-Base interactions energy: -264.200 where: short stacking energy: -130.397 Base-Backbone interact. energy: -0.425 local terms energy: -140.660631 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -33.462 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: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -423.337114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.337114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.337114 (E_RNA) where: Base-Base interactions energy: -283.963 where: short stacking energy: -112.800 Base-Backbone interact. energy: -0.335 local terms energy: -139.039665 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -30.405 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: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -364.208622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.208622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.208622 (E_RNA) where: Base-Base interactions energy: -236.416 where: short stacking energy: -111.960 Base-Backbone interact. energy: -0.639 local terms energy: -127.153265 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -23.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -309.588700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.588700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.588700 (E_RNA) where: Base-Base interactions energy: -184.683 where: short stacking energy: -83.990 Base-Backbone interact. energy: -0.341 local terms energy: -124.564625 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -22.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -220.052645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.052645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.052645 (E_RNA) where: Base-Base interactions energy: -123.059 where: short stacking energy: -67.129 Base-Backbone interact. energy: -0.538 local terms energy: -96.456131 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: 1.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -260.963018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.963018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.963018 (E_RNA) where: Base-Base interactions energy: -179.169 where: short stacking energy: -77.439 Base-Backbone interact. energy: -0.425 local terms energy: -81.369190 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -12.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -524.357473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.357473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.357473 (E_RNA) where: Base-Base interactions energy: -362.891 where: short stacking energy: -153.711 Base-Backbone interact. energy: -0.873 local terms energy: -160.592926 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -40.004 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: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -495.156708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.156708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.156708 (E_RNA) where: Base-Base interactions energy: -347.397 where: short stacking energy: -143.586 Base-Backbone interact. energy: -0.214 local terms energy: -147.545648 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -34.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -453.440169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.440169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.440169 (E_RNA) where: Base-Base interactions energy: -303.521 where: short stacking energy: -137.458 Base-Backbone interact. energy: -1.065 local terms energy: -148.854036 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -432.014170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.014170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.014170 (E_RNA) where: Base-Base interactions energy: -284.284 where: short stacking energy: -137.274 Base-Backbone interact. energy: -0.414 local terms energy: -147.316655 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -37.788 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: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -417.164573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.164573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.164573 (E_RNA) where: Base-Base interactions energy: -282.348 where: short stacking energy: -120.017 Base-Backbone interact. energy: 0.666 local terms energy: -135.483234 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -27.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -376.434364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.434364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.434364 (E_RNA) where: Base-Base interactions energy: -257.878 where: short stacking energy: -113.996 Base-Backbone interact. energy: 0.469 local terms energy: -119.025357 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -401.488280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.488280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.488280 (E_RNA) where: Base-Base interactions energy: -283.875 where: short stacking energy: -122.056 Base-Backbone interact. energy: -0.178 local terms energy: -117.434979 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -27.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -310.050972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.050972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.050972 (E_RNA) where: Base-Base interactions energy: -189.497 where: short stacking energy: -90.226 Base-Backbone interact. energy: -0.895 local terms energy: -119.659370 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -21.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -264.701870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.701870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.701870 (E_RNA) where: Base-Base interactions energy: -158.722 where: short stacking energy: -76.104 Base-Backbone interact. energy: -0.296 local terms energy: -105.683485 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -9.437 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: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -266.388576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.388576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.388576 (E_RNA) where: Base-Base interactions energy: -160.163 where: short stacking energy: -78.788 Base-Backbone interact. energy: -0.142 local terms energy: -106.083472 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -15.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -515.840205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.840205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.840205 (E_RNA) where: Base-Base interactions energy: -365.407 where: short stacking energy: -150.553 Base-Backbone interact. energy: 0.010 local terms energy: -150.443323 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -500.609136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.609136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.609136 (E_RNA) where: Base-Base interactions energy: -346.067 where: short stacking energy: -151.745 Base-Backbone interact. energy: -0.091 local terms energy: -154.450465 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -448.771642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.771642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.771642 (E_RNA) where: Base-Base interactions energy: -307.827 where: short stacking energy: -125.409 Base-Backbone interact. energy: -0.451 local terms energy: -140.494135 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -35.477 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: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -450.112078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.112078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.112078 (E_RNA) where: Base-Base interactions energy: -304.458 where: short stacking energy: -145.176 Base-Backbone interact. energy: -0.157 local terms energy: -145.497875 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -38.230 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: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -420.054979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.054979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.054979 (E_RNA) where: Base-Base interactions energy: -275.094 where: short stacking energy: -133.276 Base-Backbone interact. energy: -0.415 local terms energy: -144.546261 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -374.226795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.226795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.226795 (E_RNA) where: Base-Base interactions energy: -237.526 where: short stacking energy: -113.167 Base-Backbone interact. energy: -0.333 local terms energy: -136.368180 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -28.930 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: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -415.721692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.721692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.721692 (E_RNA) where: Base-Base interactions energy: -287.925 where: short stacking energy: -125.000 Base-Backbone interact. energy: -0.456 local terms energy: -127.340370 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -32.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -288.987532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.987532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.987532 (E_RNA) where: Base-Base interactions energy: -180.777 where: short stacking energy: -78.912 Base-Backbone interact. energy: 0.603 local terms energy: -108.813430 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -16.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -286.033752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.033752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.033752 (E_RNA) where: Base-Base interactions energy: -190.644 where: short stacking energy: -95.898 Base-Backbone interact. energy: -0.213 local terms energy: -95.177103 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -16.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -242.619862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.619862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.619862 (E_RNA) where: Base-Base interactions energy: -151.524 where: short stacking energy: -79.390 Base-Backbone interact. energy: -0.483 local terms energy: -90.613478 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -11.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -515.781676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.781676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.781676 (E_RNA) where: Base-Base interactions energy: -362.240 where: short stacking energy: -145.599 Base-Backbone interact. energy: -2.007 local terms energy: -151.534695 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -19.213 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: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -497.831069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.831069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.831069 (E_RNA) where: Base-Base interactions energy: -341.536 where: short stacking energy: -145.784 Base-Backbone interact. energy: -0.125 local terms energy: -156.169933 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -36.959 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: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -450.303472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.303472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.303472 (E_RNA) where: Base-Base interactions energy: -301.623 where: short stacking energy: -142.866 Base-Backbone interact. energy: 0.056 local terms energy: -148.737299 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -455.307609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.307609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.307609 (E_RNA) where: Base-Base interactions energy: -312.631 where: short stacking energy: -137.217 Base-Backbone interact. energy: 0.115 local terms energy: -142.791735 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -428.798354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.798354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.798354 (E_RNA) where: Base-Base interactions energy: -287.158 where: short stacking energy: -145.558 Base-Backbone interact. energy: 0.925 local terms energy: -142.565820 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -414.963861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.963861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.963861 (E_RNA) where: Base-Base interactions energy: -293.481 where: short stacking energy: -121.842 Base-Backbone interact. energy: -1.544 local terms energy: -119.938963 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -27.507 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: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -361.581591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.581591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.581591 (E_RNA) where: Base-Base interactions energy: -226.701 where: short stacking energy: -111.609 Base-Backbone interact. energy: 0.088 local terms energy: -134.968102 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -31.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -283.892093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.892093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.892093 (E_RNA) where: Base-Base interactions energy: -177.843 where: short stacking energy: -86.313 Base-Backbone interact. energy: -1.628 local terms energy: -104.421089 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -10.715 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: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -286.542040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.542040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.542040 (E_RNA) where: Base-Base interactions energy: -179.927 where: short stacking energy: -85.784 Base-Backbone interact. energy: 1.304 local terms energy: -107.918613 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -19.043 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: 449 Temperature: 1.350000 Total energy: -229.068383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.068383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.068383 (E_RNA) where: Base-Base interactions energy: -116.674 where: short stacking energy: -54.003 Base-Backbone interact. energy: -0.315 local terms energy: -112.079368 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -9.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -526.690470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.690470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.690470 (E_RNA) where: Base-Base interactions energy: -371.911 where: short stacking energy: -151.740 Base-Backbone interact. energy: 0.101 local terms energy: -154.880373 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -495.505190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.505190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.505190 (E_RNA) where: Base-Base interactions energy: -348.326 where: short stacking energy: -139.877 Base-Backbone interact. energy: -0.178 local terms energy: -147.001207 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -448.705455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.705455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.705455 (E_RNA) where: Base-Base interactions energy: -297.399 where: short stacking energy: -144.714 Base-Backbone interact. energy: -1.491 local terms energy: -149.815994 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -39.703 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: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -440.396855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.396855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.396855 (E_RNA) where: Base-Base interactions energy: -296.952 where: short stacking energy: -128.509 Base-Backbone interact. energy: -0.179 local terms energy: -143.265694 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -34.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -426.659054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.659054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.659054 (E_RNA) where: Base-Base interactions energy: -281.720 where: short stacking energy: -138.618 Base-Backbone interact. energy: -0.192 local terms energy: -144.746738 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -423.776067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.776067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.776067 (E_RNA) where: Base-Base interactions energy: -293.625 where: short stacking energy: -138.435 Base-Backbone interact. energy: -0.055 local terms energy: -130.096025 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -30.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -360.716037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.716037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.716037 (E_RNA) where: Base-Base interactions energy: -242.521 where: short stacking energy: -120.296 Base-Backbone interact. energy: 1.002 local terms energy: -119.196694 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -34.513 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: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -249.697011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.697011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.697011 (E_RNA) where: Base-Base interactions energy: -155.702 where: short stacking energy: -71.719 Base-Backbone interact. energy: -0.509 local terms energy: -93.486484 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -1.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -271.080363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.080363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.080363 (E_RNA) where: Base-Base interactions energy: -161.085 where: short stacking energy: -80.750 Base-Backbone interact. energy: -1.386 local terms energy: -108.610139 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -10.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -257.481902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.481902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.481902 (E_RNA) where: Base-Base interactions energy: -159.728 where: short stacking energy: -85.040 Base-Backbone interact. energy: -0.101 local terms energy: -97.652374 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -7.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -529.845526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.845526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.845526 (E_RNA) where: Base-Base interactions energy: -378.688 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.580 local terms energy: -150.577385 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -41.798 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: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -493.605626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.605626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.605626 (E_RNA) where: Base-Base interactions energy: -343.061 where: short stacking energy: -142.997 Base-Backbone interact. energy: 3.505 local terms energy: -154.050062 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -33.480 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: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -448.291296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.291296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.291296 (E_RNA) where: Base-Base interactions energy: -299.368 where: short stacking energy: -145.602 Base-Backbone interact. energy: -0.650 local terms energy: -148.274058 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -450.461368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.461368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.461368 (E_RNA) where: Base-Base interactions energy: -285.562 where: short stacking energy: -152.380 Base-Backbone interact. energy: -0.846 local terms energy: -164.052781 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -45.053 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: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -427.047523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.047523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.047523 (E_RNA) where: Base-Base interactions energy: -286.986 where: short stacking energy: -128.863 Base-Backbone interact. energy: 1.284 local terms energy: -141.346185 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -33.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -393.665163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.665163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.665163 (E_RNA) where: Base-Base interactions energy: -270.327 where: short stacking energy: -122.440 Base-Backbone interact. energy: -0.267 local terms energy: -123.071067 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -18.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -370.602535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.602535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.602535 (E_RNA) where: Base-Base interactions energy: -237.016 where: short stacking energy: -119.516 Base-Backbone interact. energy: -0.348 local terms energy: -133.239239 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -288.824424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.824424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.824424 (E_RNA) where: Base-Base interactions energy: -174.074 where: short stacking energy: -86.639 Base-Backbone interact. energy: 0.177 local terms energy: -114.927796 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -16.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -225.794177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.794177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.794177 (E_RNA) where: Base-Base interactions energy: -122.434 where: short stacking energy: -60.427 Base-Backbone interact. energy: 1.069 local terms energy: -104.429333 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -4.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -270.097944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.097944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.097944 (E_RNA) where: Base-Base interactions energy: -172.730 where: short stacking energy: -77.371 Base-Backbone interact. energy: -0.331 local terms energy: -97.037828 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -13.858 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: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -523.713469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.713469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.713469 (E_RNA) where: Base-Base interactions energy: -365.253 where: short stacking energy: -148.013 Base-Backbone interact. energy: -0.524 local terms energy: -157.936607 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -484.912209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.912209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.912209 (E_RNA) where: Base-Base interactions energy: -339.449 where: short stacking energy: -139.983 Base-Backbone interact. energy: -0.214 local terms energy: -145.249346 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -25.172 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: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -446.003596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.003596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.003596 (E_RNA) where: Base-Base interactions energy: -298.211 where: short stacking energy: -142.582 Base-Backbone interact. energy: -0.090 local terms energy: -147.702253 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -414.599311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.599311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.599311 (E_RNA) where: Base-Base interactions energy: -268.879 where: short stacking energy: -126.572 Base-Backbone interact. energy: -1.578 local terms energy: -144.142007 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -30.333 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: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -451.846193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.846193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.846193 (E_RNA) where: Base-Base interactions energy: -310.949 where: short stacking energy: -140.072 Base-Backbone interact. energy: -0.191 local terms energy: -140.706567 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -37.809 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: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -386.008261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.008261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.008261 (E_RNA) where: Base-Base interactions energy: -255.482 where: short stacking energy: -119.274 Base-Backbone interact. energy: -0.363 local terms energy: -130.164030 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -30.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -379.390715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.390715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.390715 (E_RNA) where: Base-Base interactions energy: -239.781 where: short stacking energy: -115.709 Base-Backbone interact. energy: 0.014 local terms energy: -139.623759 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -288.692335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.692335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.692335 (E_RNA) where: Base-Base interactions energy: -178.869 where: short stacking energy: -89.914 Base-Backbone interact. energy: 2.452 local terms energy: -112.275084 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -17.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -286.022906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.022906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.022906 (E_RNA) where: Base-Base interactions energy: -182.682 where: short stacking energy: -86.647 Base-Backbone interact. energy: -0.248 local terms energy: -103.092609 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -13.945 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: 452 Temperature: 1.350000 Total energy: -213.333713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.333713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.333713 (E_RNA) where: Base-Base interactions energy: -112.761 where: short stacking energy: -69.320 Base-Backbone interact. energy: -0.600 local terms energy: -99.972622 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -11.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -523.233419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.233419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.233419 (E_RNA) where: Base-Base interactions energy: -365.972 where: short stacking energy: -147.111 Base-Backbone interact. energy: -1.138 local terms energy: -156.123505 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -494.223832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.223832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.223832 (E_RNA) where: Base-Base interactions energy: -339.200 where: short stacking energy: -149.354 Base-Backbone interact. energy: -0.167 local terms energy: -154.856325 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -461.190833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.190833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.190833 (E_RNA) where: Base-Base interactions energy: -305.151 where: short stacking energy: -153.096 Base-Backbone interact. energy: -0.005 local terms energy: -156.035123 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -45.198 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: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -452.854413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.854413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.854413 (E_RNA) where: Base-Base interactions energy: -301.773 where: short stacking energy: -131.744 Base-Backbone interact. energy: -2.400 local terms energy: -148.681044 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -423.726832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.726832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.726832 (E_RNA) where: Base-Base interactions energy: -287.284 where: short stacking energy: -146.315 Base-Backbone interact. energy: -0.125 local terms energy: -136.317365 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -38.660 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: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -359.035567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.035567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.035567 (E_RNA) where: Base-Base interactions energy: -233.745 where: short stacking energy: -94.553 Base-Backbone interact. energy: -0.165 local terms energy: -125.125893 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -22.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -389.763551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.763551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.763551 (E_RNA) where: Base-Base interactions energy: -273.767 where: short stacking energy: -104.782 Base-Backbone interact. energy: -0.309 local terms energy: -115.687134 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -346.723764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.723764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.723764 (E_RNA) where: Base-Base interactions energy: -232.379 where: short stacking energy: -94.015 Base-Backbone interact. energy: 0.202 local terms energy: -114.546890 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -13.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -286.717399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.717399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.717399 (E_RNA) where: Base-Base interactions energy: -169.039 where: short stacking energy: -88.501 Base-Backbone interact. energy: -0.578 local terms energy: -117.100107 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -20.280 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: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -215.474129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.474129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.474129 (E_RNA) where: Base-Base interactions energy: -127.726 where: short stacking energy: -50.594 Base-Backbone interact. energy: -0.508 local terms energy: -87.240302 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: 2.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -536.269173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.269173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.269173 (E_RNA) where: Base-Base interactions energy: -384.484 where: short stacking energy: -154.636 Base-Backbone interact. energy: -0.806 local terms energy: -150.979042 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -489.837263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.837263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.837263 (E_RNA) where: Base-Base interactions energy: -340.796 where: short stacking energy: -144.153 Base-Backbone interact. energy: -0.639 local terms energy: -148.402102 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -34.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -454.839859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.839859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.839859 (E_RNA) where: Base-Base interactions energy: -302.813 where: short stacking energy: -151.762 Base-Backbone interact. energy: -0.220 local terms energy: -151.806500 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -446.156635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.156635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.156635 (E_RNA) where: Base-Base interactions energy: -303.368 where: short stacking energy: -136.628 Base-Backbone interact. energy: 2.494 local terms energy: -145.281942 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -31.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -436.576106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.576106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.576106 (E_RNA) where: Base-Base interactions energy: -281.856 where: short stacking energy: -145.939 Base-Backbone interact. energy: -0.499 local terms energy: -154.221063 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -44.012 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: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -353.968813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.968813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.968813 (E_RNA) where: Base-Base interactions energy: -218.493 where: short stacking energy: -105.450 Base-Backbone interact. energy: -1.646 local terms energy: -133.829261 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -28.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -409.747671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.747671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.747671 (E_RNA) where: Base-Base interactions energy: -273.914 where: short stacking energy: -114.058 Base-Backbone interact. energy: -0.143 local terms energy: -135.690936 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -25.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -370.666291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.666291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.666291 (E_RNA) where: Base-Base interactions energy: -244.817 where: short stacking energy: -101.273 Base-Backbone interact. energy: -0.530 local terms energy: -125.319415 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -29.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -262.912783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.912783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.912783 (E_RNA) where: Base-Base interactions energy: -156.420 where: short stacking energy: -79.108 Base-Backbone interact. energy: -0.060 local terms energy: -106.432445 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -12.413 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: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -245.382160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.382160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.382160 (E_RNA) where: Base-Base interactions energy: -157.181 where: short stacking energy: -74.104 Base-Backbone interact. energy: -1.721 local terms energy: -86.480324 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -2.304 tors. eta vs tors. theta energy: -10.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -524.928449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.928449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.928449 (E_RNA) where: Base-Base interactions energy: -374.592 where: short stacking energy: -150.675 Base-Backbone interact. energy: 1.678 local terms energy: -152.014240 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -21.596 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: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -489.921133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.921133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.921133 (E_RNA) where: Base-Base interactions energy: -344.391 where: short stacking energy: -149.624 Base-Backbone interact. energy: -0.357 local terms energy: -145.172469 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -37.234 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: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -453.364754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.364754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.364754 (E_RNA) where: Base-Base interactions energy: -300.669 where: short stacking energy: -152.706 Base-Backbone interact. energy: -0.105 local terms energy: -152.590955 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -439.644402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.644402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.644402 (E_RNA) where: Base-Base interactions energy: -284.242 where: short stacking energy: -138.748 Base-Backbone interact. energy: -0.172 local terms energy: -155.230451 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -21.206 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: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -434.943148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.943148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.943148 (E_RNA) where: Base-Base interactions energy: -299.741 where: short stacking energy: -138.527 Base-Backbone interact. energy: 2.339 local terms energy: -137.541521 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -18.191 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: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -393.826391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.826391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.826391 (E_RNA) where: Base-Base interactions energy: -267.723 where: short stacking energy: -117.040 Base-Backbone interact. energy: -0.339 local terms energy: -125.764449 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -367.939891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.939891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.939891 (E_RNA) where: Base-Base interactions energy: -236.716 where: short stacking energy: -114.774 Base-Backbone interact. energy: -0.193 local terms energy: -131.030444 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -12.674 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: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -355.856714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.856714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.856714 (E_RNA) where: Base-Base interactions energy: -233.970 where: short stacking energy: -106.858 Base-Backbone interact. energy: 0.535 local terms energy: -122.422295 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -24.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -280.102487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.102487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.102487 (E_RNA) where: Base-Base interactions energy: -169.105 where: short stacking energy: -87.065 Base-Backbone interact. energy: -0.557 local terms energy: -110.440508 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -16.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -219.552820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.552820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.552820 (E_RNA) where: Base-Base interactions energy: -128.731 where: short stacking energy: -77.609 Base-Backbone interact. energy: 1.942 local terms energy: -92.764045 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -16.665 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: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -522.916564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.916564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.916564 (E_RNA) where: Base-Base interactions energy: -374.262 where: short stacking energy: -153.392 Base-Backbone interact. energy: -1.385 local terms energy: -147.269230 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -494.060425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.060425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.060425 (E_RNA) where: Base-Base interactions energy: -337.733 where: short stacking energy: -144.003 Base-Backbone interact. energy: -0.393 local terms energy: -155.934793 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -454.770972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.770972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.770972 (E_RNA) where: Base-Base interactions energy: -304.522 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.007 local terms energy: -150.241639 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -46.556 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: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -431.181251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.181251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.181251 (E_RNA) where: Base-Base interactions energy: -277.955 where: short stacking energy: -122.961 Base-Backbone interact. energy: -0.072 local terms energy: -153.154345 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -425.701261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.701261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.701261 (E_RNA) where: Base-Base interactions energy: -287.307 where: short stacking energy: -123.582 Base-Backbone interact. energy: -0.123 local terms energy: -138.270532 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -35.435 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: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -381.409803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.409803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.409803 (E_RNA) where: Base-Base interactions energy: -250.108 where: short stacking energy: -110.395 Base-Backbone interact. energy: -1.068 local terms energy: -130.233783 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -25.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -381.805727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.805727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.805727 (E_RNA) where: Base-Base interactions energy: -264.213 where: short stacking energy: -107.392 Base-Backbone interact. energy: 4.247 local terms energy: -121.839146 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -26.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -313.963617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.963617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.963617 (E_RNA) where: Base-Base interactions energy: -198.651 where: short stacking energy: -99.707 Base-Backbone interact. energy: 0.686 local terms energy: -115.998485 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -24.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -273.445183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.445183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.445183 (E_RNA) where: Base-Base interactions energy: -171.950 where: short stacking energy: -85.750 Base-Backbone interact. energy: -0.407 local terms energy: -101.088395 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -13.915 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: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -230.295780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.295780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.295780 (E_RNA) where: Base-Base interactions energy: -128.591 where: short stacking energy: -64.967 Base-Backbone interact. energy: 0.051 local terms energy: -101.755284 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -6.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -527.177295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.177295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.177295 (E_RNA) where: Base-Base interactions energy: -369.390 where: short stacking energy: -140.377 Base-Backbone interact. energy: -1.351 local terms energy: -156.436202 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -491.966966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.966966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.966966 (E_RNA) where: Base-Base interactions energy: -340.291 where: short stacking energy: -144.142 Base-Backbone interact. energy: -0.266 local terms energy: -151.409857 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -456.598349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.598349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.598349 (E_RNA) where: Base-Base interactions energy: -303.625 where: short stacking energy: -143.907 Base-Backbone interact. energy: -0.219 local terms energy: -152.755043 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -42.561 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: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -443.245069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.245069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.245069 (E_RNA) where: Base-Base interactions energy: -305.958 where: short stacking energy: -135.089 Base-Backbone interact. energy: -0.600 local terms energy: -136.687063 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -37.072 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: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -429.347076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.347076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.347076 (E_RNA) where: Base-Base interactions energy: -272.977 where: short stacking energy: -135.201 Base-Backbone interact. energy: -0.026 local terms energy: -156.343482 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -381.065154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.065154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.065154 (E_RNA) where: Base-Base interactions energy: -254.883 where: short stacking energy: -111.544 Base-Backbone interact. energy: -0.475 local terms energy: -125.707045 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -21.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -357.130165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.130165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.130165 (E_RNA) where: Base-Base interactions energy: -252.797 where: short stacking energy: -101.227 Base-Backbone interact. energy: -0.801 local terms energy: -103.532250 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -20.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -287.577044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.577044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.577044 (E_RNA) where: Base-Base interactions energy: -170.826 where: short stacking energy: -77.970 Base-Backbone interact. energy: -0.324 local terms energy: -116.427271 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -18.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -269.132600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.132600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.132600 (E_RNA) where: Base-Base interactions energy: -159.258 where: short stacking energy: -76.507 Base-Backbone interact. energy: 3.605 local terms energy: -113.479267 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -14.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -219.495739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.495739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.495739 (E_RNA) where: Base-Base interactions energy: -130.694 where: short stacking energy: -62.156 Base-Backbone interact. energy: -0.347 local terms energy: -88.454608 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -3.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -510.166922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.166922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.166922 (E_RNA) where: Base-Base interactions energy: -370.411 where: short stacking energy: -149.569 Base-Backbone interact. energy: -0.611 local terms energy: -139.144575 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -524.308715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.308715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.308715 (E_RNA) where: Base-Base interactions energy: -366.116 where: short stacking energy: -147.016 Base-Backbone interact. energy: 1.076 local terms energy: -159.269072 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -39.467 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: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -462.633610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.633610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.633610 (E_RNA) where: Base-Base interactions energy: -315.303 where: short stacking energy: -131.395 Base-Backbone interact. energy: 0.364 local terms energy: -147.694590 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -33.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -437.520925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.520925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.520925 (E_RNA) where: Base-Base interactions energy: -298.354 where: short stacking energy: -141.972 Base-Backbone interact. energy: -0.091 local terms energy: -139.075846 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -413.604293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.604293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.604293 (E_RNA) where: Base-Base interactions energy: -262.261 where: short stacking energy: -124.356 Base-Backbone interact. energy: -0.547 local terms energy: -150.796179 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -368.099250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.099250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.099250 (E_RNA) where: Base-Base interactions energy: -243.920 where: short stacking energy: -110.075 Base-Backbone interact. energy: -0.529 local terms energy: -123.650323 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -25.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -378.166106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.166106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.166106 (E_RNA) where: Base-Base interactions energy: -257.828 where: short stacking energy: -116.573 Base-Backbone interact. energy: 0.645 local terms energy: -120.983347 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -27.443 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: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -297.052499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.052499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.052499 (E_RNA) where: Base-Base interactions energy: -171.378 where: short stacking energy: -83.311 Base-Backbone interact. energy: 0.029 local terms energy: -125.703632 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -17.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -277.892489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.892489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.892489 (E_RNA) where: Base-Base interactions energy: -159.447 where: short stacking energy: -74.912 Base-Backbone interact. energy: -0.442 local terms energy: -118.002918 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -14.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -216.611242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.611242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.611242 (E_RNA) where: Base-Base interactions energy: -126.717 where: short stacking energy: -64.234 Base-Backbone interact. energy: 1.355 local terms energy: -91.249222 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -7.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -500.071565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.071565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.071565 (E_RNA) where: Base-Base interactions energy: -342.057 where: short stacking energy: -140.474 Base-Backbone interact. energy: -0.331 local terms energy: -157.683713 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -32.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -532.584984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.584984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.584984 (E_RNA) where: Base-Base interactions energy: -373.636 where: short stacking energy: -153.143 Base-Backbone interact. energy: -1.190 local terms energy: -157.758855 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -464.315681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.315681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.315681 (E_RNA) where: Base-Base interactions energy: -314.657 where: short stacking energy: -126.950 Base-Backbone interact. energy: 0.704 local terms energy: -150.363020 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -435.465746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.465746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.465746 (E_RNA) where: Base-Base interactions energy: -279.942 where: short stacking energy: -132.137 Base-Backbone interact. energy: -0.979 local terms energy: -154.544615 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -425.989523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.989523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.989523 (E_RNA) where: Base-Base interactions energy: -275.870 where: short stacking energy: -131.431 Base-Backbone interact. energy: -0.136 local terms energy: -149.983214 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -38.741 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: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -394.466434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.466434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.466434 (E_RNA) where: Base-Base interactions energy: -267.939 where: short stacking energy: -115.048 Base-Backbone interact. energy: -0.921 local terms energy: -125.606584 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -31.048 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: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -349.683364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.683364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.683364 (E_RNA) where: Base-Base interactions energy: -241.430 where: short stacking energy: -107.087 Base-Backbone interact. energy: -1.382 local terms energy: -106.871216 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -5.715 tors. eta vs tors. theta energy: -16.931 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: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -267.936276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.936276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.936276 (E_RNA) where: Base-Base interactions energy: -158.477 where: short stacking energy: -81.593 Base-Backbone interact. energy: -0.368 local terms energy: -109.090664 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -14.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -273.673731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.673731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.673731 (E_RNA) where: Base-Base interactions energy: -173.229 where: short stacking energy: -71.898 Base-Backbone interact. energy: 1.457 local terms energy: -101.901874 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -16.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -224.348583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.348583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.348583 (E_RNA) where: Base-Base interactions energy: -136.522 where: short stacking energy: -68.547 Base-Backbone interact. energy: 7.164 local terms energy: -94.990529 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -6.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -532.598377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.598377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.598377 (E_RNA) where: Base-Base interactions energy: -376.275 where: short stacking energy: -159.142 Base-Backbone interact. energy: -0.568 local terms energy: -155.755778 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -506.913118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.913118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.913118 (E_RNA) where: Base-Base interactions energy: -354.280 where: short stacking energy: -149.287 Base-Backbone interact. energy: -0.367 local terms energy: -152.266991 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -41.701 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: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -459.248992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.248992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.248992 (E_RNA) where: Base-Base interactions energy: -301.376 where: short stacking energy: -154.127 Base-Backbone interact. energy: -0.026 local terms energy: -157.847225 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -439.675202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.675202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.675202 (E_RNA) where: Base-Base interactions energy: -296.742 where: short stacking energy: -133.143 Base-Backbone interact. energy: -0.993 local terms energy: -141.940141 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -31.630 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: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -425.036196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.036196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.036196 (E_RNA) where: Base-Base interactions energy: -280.417 where: short stacking energy: -124.324 Base-Backbone interact. energy: -0.247 local terms energy: -144.371846 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -416.282155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.282155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.282155 (E_RNA) where: Base-Base interactions energy: -269.969 where: short stacking energy: -129.019 Base-Backbone interact. energy: -0.187 local terms energy: -146.126335 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -32.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -386.083516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.083516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.083516 (E_RNA) where: Base-Base interactions energy: -266.523 where: short stacking energy: -101.262 Base-Backbone interact. energy: -0.309 local terms energy: -119.251480 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -25.059 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: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -247.097245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.097245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.097245 (E_RNA) where: Base-Base interactions energy: -143.889 where: short stacking energy: -66.821 Base-Backbone interact. energy: -0.521 local terms energy: -102.687419 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -6.676 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: 460 Temperature: 1.300000 Total energy: -259.021465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.021465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.021465 (E_RNA) where: Base-Base interactions energy: -152.655 where: short stacking energy: -81.836 Base-Backbone interact. energy: -0.541 local terms energy: -105.825823 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -17.796 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: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -203.745022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.745022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.745022 (E_RNA) where: Base-Base interactions energy: -109.346 where: short stacking energy: -55.939 Base-Backbone interact. energy: 0.425 local terms energy: -94.823318 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -7.114 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: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -523.298174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.298174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.298174 (E_RNA) where: Base-Base interactions energy: -363.190 where: short stacking energy: -154.169 Base-Backbone interact. energy: -1.359 local terms energy: -158.748922 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -490.021805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.021805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.021805 (E_RNA) where: Base-Base interactions energy: -347.748 where: short stacking energy: -146.146 Base-Backbone interact. energy: -0.498 local terms energy: -141.775437 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -38.221 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: 461 Temperature: 1.000000 Total energy: -472.284679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.284679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.284679 (E_RNA) where: Base-Base interactions energy: -314.444 where: short stacking energy: -159.175 Base-Backbone interact. energy: -0.134 local terms energy: -157.706182 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -449.960823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.960823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.960823 (E_RNA) where: Base-Base interactions energy: -301.097 where: short stacking energy: -124.081 Base-Backbone interact. energy: -0.081 local terms energy: -148.782139 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -428.629699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.629699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.629699 (E_RNA) where: Base-Base interactions energy: -277.193 where: short stacking energy: -121.081 Base-Backbone interact. energy: -0.021 local terms energy: -151.415691 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -33.660 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: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -390.928748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.928748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.928748 (E_RNA) where: Base-Base interactions energy: -259.325 where: short stacking energy: -109.890 Base-Backbone interact. energy: 0.757 local terms energy: -132.360916 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -28.613 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: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -401.092109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.092109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.092109 (E_RNA) where: Base-Base interactions energy: -275.793 where: short stacking energy: -117.890 Base-Backbone interact. energy: -0.572 local terms energy: -124.727863 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -18.750 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: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -314.367974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.367974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.367974 (E_RNA) where: Base-Base interactions energy: -202.059 where: short stacking energy: -89.295 Base-Backbone interact. energy: -0.444 local terms energy: -111.865308 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -15.780 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: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -276.635381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.635381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.635381 (E_RNA) where: Base-Base interactions energy: -175.453 where: short stacking energy: -84.394 Base-Backbone interact. energy: 1.985 local terms energy: -103.166835 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -4.474 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: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -227.976242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.976242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.976242 (E_RNA) where: Base-Base interactions energy: -132.495 where: short stacking energy: -54.996 Base-Backbone interact. energy: 2.001 local terms energy: -97.482014 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -0.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -524.296880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.296880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.296880 (E_RNA) where: Base-Base interactions energy: -375.656 where: short stacking energy: -146.209 Base-Backbone interact. energy: -0.648 local terms energy: -147.993234 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -498.355684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.355684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.355684 (E_RNA) where: Base-Base interactions energy: -350.465 where: short stacking energy: -142.397 Base-Backbone interact. energy: -0.751 local terms energy: -147.140118 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -41.801 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: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -482.414398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.414398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.414398 (E_RNA) where: Base-Base interactions energy: -321.877 where: short stacking energy: -147.148 Base-Backbone interact. energy: -0.626 local terms energy: -159.911625 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -450.138872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.138872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.138872 (E_RNA) where: Base-Base interactions energy: -294.264 where: short stacking energy: -141.638 Base-Backbone interact. energy: -1.888 local terms energy: -153.986799 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -41.633 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: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -431.966432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.966432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.966432 (E_RNA) where: Base-Base interactions energy: -299.977 where: short stacking energy: -138.194 Base-Backbone interact. energy: -0.718 local terms energy: -131.271026 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -396.560496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.560496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.560496 (E_RNA) where: Base-Base interactions energy: -274.521 where: short stacking energy: -121.869 Base-Backbone interact. energy: 1.142 local terms energy: -123.181040 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -27.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -402.525208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.525208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.525208 (E_RNA) where: Base-Base interactions energy: -264.957 where: short stacking energy: -131.216 Base-Backbone interact. energy: -0.345 local terms energy: -137.223209 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -340.841267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.841267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.841267 (E_RNA) where: Base-Base interactions energy: -224.740 where: short stacking energy: -107.072 Base-Backbone interact. energy: -0.521 local terms energy: -115.579332 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -21.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -224.924951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.924951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.924951 (E_RNA) where: Base-Base interactions energy: -115.818 where: short stacking energy: -70.297 Base-Backbone interact. energy: 1.076 local terms energy: -110.183074 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -10.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -285.028909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.028909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.028909 (E_RNA) where: Base-Base interactions energy: -178.799 where: short stacking energy: -97.081 Base-Backbone interact. energy: 0.082 local terms energy: -106.311806 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -23.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -510.756426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.756426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.756426 (E_RNA) where: Base-Base interactions energy: -346.284 where: short stacking energy: -139.921 Base-Backbone interact. energy: -0.945 local terms energy: -163.526920 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -41.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -499.141099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.141099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.141099 (E_RNA) where: Base-Base interactions energy: -341.285 where: short stacking energy: -142.819 Base-Backbone interact. energy: 0.870 local terms energy: -158.726534 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -479.381008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.381008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.381008 (E_RNA) where: Base-Base interactions energy: -325.616 where: short stacking energy: -152.619 Base-Backbone interact. energy: -0.853 local terms energy: -152.912161 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -42.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -449.465693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.465693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.465693 (E_RNA) where: Base-Base interactions energy: -293.748 where: short stacking energy: -141.278 Base-Backbone interact. energy: -1.888 local terms energy: -153.829519 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -40.981 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: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -436.335532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.335532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.335532 (E_RNA) where: Base-Base interactions energy: -305.217 where: short stacking energy: -130.614 Base-Backbone interact. energy: 0.610 local terms energy: -131.728942 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -419.106630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.106630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.106630 (E_RNA) where: Base-Base interactions energy: -276.479 where: short stacking energy: -143.461 Base-Backbone interact. energy: -0.009 local terms energy: -142.619039 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -402.089370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.089370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.089370 (E_RNA) where: Base-Base interactions energy: -283.856 where: short stacking energy: -128.329 Base-Backbone interact. energy: -0.166 local terms energy: -118.067770 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -27.473 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: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -317.396343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.396343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.396343 (E_RNA) where: Base-Base interactions energy: -209.041 where: short stacking energy: -98.513 Base-Backbone interact. energy: -0.176 local terms energy: -108.179474 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -20.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -253.216082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.216082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.216082 (E_RNA) where: Base-Base interactions energy: -160.517 where: short stacking energy: -59.769 Base-Backbone interact. energy: 0.582 local terms energy: -93.280490 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -7.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -233.476551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.476551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.476551 (E_RNA) where: Base-Base interactions energy: -127.853 where: short stacking energy: -63.662 Base-Backbone interact. energy: -0.472 local terms energy: -105.150946 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -9.274 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: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -499.400281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.400281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.400281 (E_RNA) where: Base-Base interactions energy: -345.257 where: short stacking energy: -147.935 Base-Backbone interact. energy: -0.278 local terms energy: -153.865478 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -35.585 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: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -515.014068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.014068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.014068 (E_RNA) where: Base-Base interactions energy: -364.693 where: short stacking energy: -148.669 Base-Backbone interact. energy: -0.747 local terms energy: -149.573208 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -40.794 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: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -466.917396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.917396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.917396 (E_RNA) where: Base-Base interactions energy: -314.811 where: short stacking energy: -150.834 Base-Backbone interact. energy: -0.922 local terms energy: -151.184765 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -434.932255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.932255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.932255 (E_RNA) where: Base-Base interactions energy: -297.781 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.077 local terms energy: -137.074212 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -43.161 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: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -412.141375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.141375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.141375 (E_RNA) where: Base-Base interactions energy: -279.538 where: short stacking energy: -136.919 Base-Backbone interact. energy: -0.112 local terms energy: -132.491141 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -30.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -429.252745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.252745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.252745 (E_RNA) where: Base-Base interactions energy: -300.652 where: short stacking energy: -131.006 Base-Backbone interact. energy: -0.885 local terms energy: -127.715589 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -30.780 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: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -406.440399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.440399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.440399 (E_RNA) where: Base-Base interactions energy: -271.497 where: short stacking energy: -118.370 Base-Backbone interact. energy: -0.407 local terms energy: -134.536831 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -22.898 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: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -300.709510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.709510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.709510 (E_RNA) where: Base-Base interactions energy: -192.545 where: short stacking energy: -85.540 Base-Backbone interact. energy: -0.271 local terms energy: -107.894240 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -13.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -222.099558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.099558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.099558 (E_RNA) where: Base-Base interactions energy: -138.133 where: short stacking energy: -68.092 Base-Backbone interact. energy: -0.464 local terms energy: -83.502609 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -9.549 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: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -200.208049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.208049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.208049 (E_RNA) where: Base-Base interactions energy: -105.321 where: short stacking energy: -56.848 Base-Backbone interact. energy: -0.625 local terms energy: -94.262582 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -18.377 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: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -499.981132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.981132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.981132 (E_RNA) where: Base-Base interactions energy: -359.028 where: short stacking energy: -160.052 Base-Backbone interact. energy: -0.324 local terms energy: -140.629787 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -19.009 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: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -521.304225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.304225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.304225 (E_RNA) where: Base-Base interactions energy: -366.000 where: short stacking energy: -155.043 Base-Backbone interact. energy: -0.062 local terms energy: -155.242360 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -466.477407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.477407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.477407 (E_RNA) where: Base-Base interactions energy: -318.249 where: short stacking energy: -151.496 Base-Backbone interact. energy: -0.263 local terms energy: -147.965249 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -35.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -452.727455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.727455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.727455 (E_RNA) where: Base-Base interactions energy: -299.220 where: short stacking energy: -150.056 Base-Backbone interact. energy: -0.597 local terms energy: -152.910026 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -40.691 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: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -403.096892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.096892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.096892 (E_RNA) where: Base-Base interactions energy: -270.995 where: short stacking energy: -130.590 Base-Backbone interact. energy: -0.608 local terms energy: -131.494382 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -33.220 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: 465 Temperature: 1.150000 Total energy: -432.142690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.142690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.142690 (E_RNA) where: Base-Base interactions energy: -288.658 where: short stacking energy: -134.976 Base-Backbone interact. energy: -0.265 local terms energy: -143.219879 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -34.932 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: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -359.650211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.650211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.650211 (E_RNA) where: Base-Base interactions energy: -250.316 where: short stacking energy: -101.842 Base-Backbone interact. energy: -0.575 local terms energy: -108.759177 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -18.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -336.786611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.786611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.786611 (E_RNA) where: Base-Base interactions energy: -229.316 where: short stacking energy: -88.848 Base-Backbone interact. energy: -0.649 local terms energy: -106.821857 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -16.111 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: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -209.377530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.377530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.377530 (E_RNA) where: Base-Base interactions energy: -113.492 where: short stacking energy: -56.124 Base-Backbone interact. energy: -0.903 local terms energy: -94.982623 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -0.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -164.729678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.729678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.729678 (E_RNA) where: Base-Base interactions energy: -87.426 where: short stacking energy: -47.344 Base-Backbone interact. energy: 0.920 local terms energy: -78.224495 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: 0.052 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: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -532.086249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.086249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.086249 (E_RNA) where: Base-Base interactions energy: -382.329 where: short stacking energy: -155.110 Base-Backbone interact. energy: -1.231 local terms energy: -148.526191 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -38.409 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: 466 Temperature: 0.950000 Total energy: -487.721444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.721444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.721444 (E_RNA) where: Base-Base interactions energy: -343.366 where: short stacking energy: -140.525 Base-Backbone interact. energy: 3.119 local terms energy: -147.474904 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -17.484 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: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -464.735152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.735152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.735152 (E_RNA) where: Base-Base interactions energy: -305.569 where: short stacking energy: -145.856 Base-Backbone interact. energy: -0.646 local terms energy: -158.519216 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -40.415 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: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -435.133806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.133806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.133806 (E_RNA) where: Base-Base interactions energy: -278.072 where: short stacking energy: -138.124 Base-Backbone interact. energy: -0.150 local terms energy: -156.911963 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -39.278 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: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -415.100162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.100162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.100162 (E_RNA) where: Base-Base interactions energy: -277.052 where: short stacking energy: -115.020 Base-Backbone interact. energy: -0.890 local terms energy: -137.157822 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -27.478 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: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -397.949119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.949119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.949119 (E_RNA) where: Base-Base interactions energy: -274.369 where: short stacking energy: -137.195 Base-Backbone interact. energy: -0.119 local terms energy: -123.460885 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -18.990 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: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -344.268605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.268605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.268605 (E_RNA) where: Base-Base interactions energy: -229.793 where: short stacking energy: -103.546 Base-Backbone interact. energy: -0.085 local terms energy: -114.391004 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -17.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -361.598790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.598790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.598790 (E_RNA) where: Base-Base interactions energy: -228.447 where: short stacking energy: -105.049 Base-Backbone interact. energy: 0.468 local terms energy: -133.619758 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -156.855784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.855784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.855784 (E_RNA) where: Base-Base interactions energy: -61.675 where: short stacking energy: -61.058 Base-Backbone interact. energy: -0.256 local terms energy: -94.924820 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -14.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -200.769870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.769870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.769870 (E_RNA) where: Base-Base interactions energy: -108.413 where: short stacking energy: -61.132 Base-Backbone interact. energy: -0.366 local terms energy: -91.991068 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: 0.185 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: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -518.596578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.596578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.596578 (E_RNA) where: Base-Base interactions energy: -363.686 where: short stacking energy: -144.255 Base-Backbone interact. energy: -0.206 local terms energy: -154.704863 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -490.860992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.860992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.860992 (E_RNA) where: Base-Base interactions energy: -337.978 where: short stacking energy: -137.203 Base-Backbone interact. energy: -1.148 local terms energy: -151.734813 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -17.202 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: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -453.888105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.888105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.888105 (E_RNA) where: Base-Base interactions energy: -305.164 where: short stacking energy: -137.743 Base-Backbone interact. energy: -0.430 local terms energy: -148.293781 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -441.277993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.277993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.277993 (E_RNA) where: Base-Base interactions energy: -300.303 where: short stacking energy: -134.921 Base-Backbone interact. energy: -0.383 local terms energy: -140.591059 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -36.007 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: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -430.128682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.128682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.128682 (E_RNA) where: Base-Base interactions energy: -282.151 where: short stacking energy: -137.870 Base-Backbone interact. energy: -0.500 local terms energy: -147.477636 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -389.654630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.654630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.654630 (E_RNA) where: Base-Base interactions energy: -250.787 where: short stacking energy: -111.662 Base-Backbone interact. energy: -0.261 local terms energy: -138.607038 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -29.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -352.032376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.032376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.032376 (E_RNA) where: Base-Base interactions energy: -230.347 where: short stacking energy: -88.464 Base-Backbone interact. energy: -1.695 local terms energy: -119.989443 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -16.476 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: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -339.347250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.347250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.347250 (E_RNA) where: Base-Base interactions energy: -222.974 where: short stacking energy: -112.017 Base-Backbone interact. energy: -0.107 local terms energy: -116.266857 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -26.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -170.166555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.166555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.166555 (E_RNA) where: Base-Base interactions energy: -73.465 where: short stacking energy: -45.941 Base-Backbone interact. energy: -0.226 local terms energy: -96.476011 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: 2.949 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: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -192.987745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.987745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.987745 (E_RNA) where: Base-Base interactions energy: -102.474 where: short stacking energy: -48.798 Base-Backbone interact. energy: -1.909 local terms energy: -88.605156 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -2.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -524.020257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.020257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.020257 (E_RNA) where: Base-Base interactions energy: -374.935 where: short stacking energy: -158.800 Base-Backbone interact. energy: -0.553 local terms energy: -148.532400 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -483.899897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.899897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.899897 (E_RNA) where: Base-Base interactions energy: -338.402 where: short stacking energy: -148.416 Base-Backbone interact. energy: -0.497 local terms energy: -145.001411 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -448.948586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.948586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.948586 (E_RNA) where: Base-Base interactions energy: -310.031 where: short stacking energy: -136.667 Base-Backbone interact. energy: -0.256 local terms energy: -138.660987 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -27.932 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: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -445.647311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.647311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.647311 (E_RNA) where: Base-Base interactions energy: -300.959 where: short stacking energy: -141.086 Base-Backbone interact. energy: -1.978 local terms energy: -142.709656 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -32.419 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: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -417.048458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.048458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.048458 (E_RNA) where: Base-Base interactions energy: -269.434 where: short stacking energy: -139.450 Base-Backbone interact. energy: 2.410 local terms energy: -150.025434 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -430.311261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.311261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.311261 (E_RNA) where: Base-Base interactions energy: -278.690 where: short stacking energy: -152.492 Base-Backbone interact. energy: -0.066 local terms energy: -151.555084 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -44.168 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: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -364.816614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.816614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.816614 (E_RNA) where: Base-Base interactions energy: -242.511 where: short stacking energy: -110.097 Base-Backbone interact. energy: -1.343 local terms energy: -120.962926 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -27.286 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: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -325.306836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.306836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.306836 (E_RNA) where: Base-Base interactions energy: -206.560 where: short stacking energy: -95.143 Base-Backbone interact. energy: 0.509 local terms energy: -119.255437 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -21.338 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: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -241.447187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.447187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.447187 (E_RNA) where: Base-Base interactions energy: -154.315 where: short stacking energy: -68.416 Base-Backbone interact. energy: -0.900 local terms energy: -86.232236 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -10.816 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -8.445 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: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -152.630616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.630616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.630616 (E_RNA) where: Base-Base interactions energy: -66.390 where: short stacking energy: -41.888 Base-Backbone interact. energy: -0.374 local terms energy: -85.867224 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -2.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -522.773934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.773934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.773934 (E_RNA) where: Base-Base interactions energy: -360.673 where: short stacking energy: -149.771 Base-Backbone interact. energy: -0.376 local terms energy: -161.724762 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -486.848172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.848172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.848172 (E_RNA) where: Base-Base interactions energy: -340.020 where: short stacking energy: -144.491 Base-Backbone interact. energy: -0.495 local terms energy: -146.332679 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -35.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -465.154419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.154419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.154419 (E_RNA) where: Base-Base interactions energy: -313.550 where: short stacking energy: -133.280 Base-Backbone interact. energy: -0.426 local terms energy: -151.178882 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -438.134390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.134390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.134390 (E_RNA) where: Base-Base interactions energy: -308.783 where: short stacking energy: -137.554 Base-Backbone interact. energy: -0.043 local terms energy: -129.308860 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -403.119051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.119051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.119051 (E_RNA) where: Base-Base interactions energy: -275.407 where: short stacking energy: -127.940 Base-Backbone interact. energy: -0.144 local terms energy: -127.567738 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -32.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -396.217565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.217565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.217565 (E_RNA) where: Base-Base interactions energy: -261.598 where: short stacking energy: -123.700 Base-Backbone interact. energy: -0.324 local terms energy: -134.295269 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -29.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -392.167379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.167379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.167379 (E_RNA) where: Base-Base interactions energy: -267.313 where: short stacking energy: -111.535 Base-Backbone interact. energy: -2.233 local terms energy: -122.621266 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -28.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -335.734557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.734557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.734557 (E_RNA) where: Base-Base interactions energy: -218.668 where: short stacking energy: -100.809 Base-Backbone interact. energy: -0.703 local terms energy: -116.362810 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -19.913 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: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -253.656506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.656506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.656506 (E_RNA) where: Base-Base interactions energy: -156.156 where: short stacking energy: -76.122 Base-Backbone interact. energy: 1.574 local terms energy: -99.074617 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -10.117 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: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -189.040173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.040173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.040173 (E_RNA) where: Base-Base interactions energy: -90.739 where: short stacking energy: -48.591 Base-Backbone interact. energy: -0.471 local terms energy: -97.830923 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: 3.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -514.274937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.274937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.274937 (E_RNA) where: Base-Base interactions energy: -359.191 where: short stacking energy: -149.660 Base-Backbone interact. energy: -0.995 local terms energy: -154.089380 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -39.967 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: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -487.436366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.436366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.436366 (E_RNA) where: Base-Base interactions energy: -333.478 where: short stacking energy: -144.260 Base-Backbone interact. energy: 0.710 local terms energy: -154.667840 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -40.020 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: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -472.934582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.934582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.934582 (E_RNA) where: Base-Base interactions energy: -312.643 where: short stacking energy: -148.271 Base-Backbone interact. energy: 1.115 local terms energy: -161.407181 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -453.811049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.811049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.811049 (E_RNA) where: Base-Base interactions energy: -307.746 where: short stacking energy: -134.676 Base-Backbone interact. energy: -0.689 local terms energy: -145.375834 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -35.107 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: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -443.467911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.467911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.467911 (E_RNA) where: Base-Base interactions energy: -300.672 where: short stacking energy: -127.489 Base-Backbone interact. energy: -0.137 local terms energy: -142.658183 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -34.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -400.284593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.284593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.284593 (E_RNA) where: Base-Base interactions energy: -266.654 where: short stacking energy: -130.809 Base-Backbone interact. energy: -0.468 local terms energy: -133.162026 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -28.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -393.667358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.667358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.667358 (E_RNA) where: Base-Base interactions energy: -265.500 where: short stacking energy: -117.499 Base-Backbone interact. energy: -0.335 local terms energy: -127.832610 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -29.441 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: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -311.812074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.812074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.812074 (E_RNA) where: Base-Base interactions energy: -197.122 where: short stacking energy: -94.039 Base-Backbone interact. energy: -0.440 local terms energy: -114.249245 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -21.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -209.960235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.960235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.960235 (E_RNA) where: Base-Base interactions energy: -113.435 where: short stacking energy: -68.617 Base-Backbone interact. energy: -0.776 local terms energy: -95.750005 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -15.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -147.965945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.965945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.965945 (E_RNA) where: Base-Base interactions energy: -55.583 where: short stacking energy: -51.435 Base-Backbone interact. energy: -0.551 local terms energy: -91.832290 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -0.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -520.375310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.375310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.375310 (E_RNA) where: Base-Base interactions energy: -376.016 where: short stacking energy: -149.647 Base-Backbone interact. energy: 0.490 local terms energy: -144.849556 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -37.403 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: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -492.570082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.570082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.570082 (E_RNA) where: Base-Base interactions energy: -341.422 where: short stacking energy: -137.165 Base-Backbone interact. energy: -0.199 local terms energy: -150.949792 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -37.981 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: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -461.714560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.714560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.714560 (E_RNA) where: Base-Base interactions energy: -334.755 where: short stacking energy: -142.880 Base-Backbone interact. energy: -0.255 local terms energy: -126.705042 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -464.465898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.465898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.465898 (E_RNA) where: Base-Base interactions energy: -317.219 where: short stacking energy: -140.125 Base-Backbone interact. energy: -0.022 local terms energy: -147.224962 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -33.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -426.105505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.105505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.105505 (E_RNA) where: Base-Base interactions energy: -286.074 where: short stacking energy: -137.555 Base-Backbone interact. energy: -0.716 local terms energy: -139.315882 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -36.409 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: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -397.221778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.221778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.221778 (E_RNA) where: Base-Base interactions energy: -261.081 where: short stacking energy: -124.040 Base-Backbone interact. energy: -0.604 local terms energy: -135.536560 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -19.317 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: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -390.281817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.281817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.281817 (E_RNA) where: Base-Base interactions energy: -262.866 where: short stacking energy: -114.387 Base-Backbone interact. energy: 3.087 local terms energy: -130.502756 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -25.261 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: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -302.603590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.603590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.603590 (E_RNA) where: Base-Base interactions energy: -193.133 where: short stacking energy: -93.899 Base-Backbone interact. energy: -0.334 local terms energy: -109.136554 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -19.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -251.783737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.783737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.783737 (E_RNA) where: Base-Base interactions energy: -151.320 where: short stacking energy: -77.685 Base-Backbone interact. energy: -1.780 local terms energy: -98.684159 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -12.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -162.596855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.596855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.596855 (E_RNA) where: Base-Base interactions energy: -83.070 where: short stacking energy: -51.159 Base-Backbone interact. energy: 0.482 local terms energy: -80.008193 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -1.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -531.627397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.627397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.627397 (E_RNA) where: Base-Base interactions energy: -375.260 where: short stacking energy: -152.854 Base-Backbone interact. energy: -0.803 local terms energy: -155.563833 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -37.714 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: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -496.591727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.591727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.591727 (E_RNA) where: Base-Base interactions energy: -354.480 where: short stacking energy: -148.148 Base-Backbone interact. energy: 0.479 local terms energy: -142.590188 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -470.664149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.664149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.664149 (E_RNA) where: Base-Base interactions energy: -314.574 where: short stacking energy: -133.211 Base-Backbone interact. energy: -0.961 local terms energy: -155.129049 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -464.058475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.058475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.058475 (E_RNA) where: Base-Base interactions energy: -315.965 where: short stacking energy: -150.616 Base-Backbone interact. energy: -0.240 local terms energy: -147.853407 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -455.052758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.052758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.052758 (E_RNA) where: Base-Base interactions energy: -308.140 where: short stacking energy: -150.820 Base-Backbone interact. energy: -0.526 local terms energy: -146.386392 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -412.265294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.265294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.265294 (E_RNA) where: Base-Base interactions energy: -276.260 where: short stacking energy: -137.678 Base-Backbone interact. energy: 0.502 local terms energy: -136.506996 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -408.270183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.270183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.270183 (E_RNA) where: Base-Base interactions energy: -279.194 where: short stacking energy: -122.569 Base-Backbone interact. energy: 1.965 local terms energy: -131.041267 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -12.463 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: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -308.925424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.925424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.925424 (E_RNA) where: Base-Base interactions energy: -202.231 where: short stacking energy: -95.760 Base-Backbone interact. energy: -0.240 local terms energy: -106.453868 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -18.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -259.646157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.646157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.646157 (E_RNA) where: Base-Base interactions energy: -155.671 where: short stacking energy: -72.993 Base-Backbone interact. energy: -0.431 local terms energy: -103.543737 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -11.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -156.344439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.344439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.344439 (E_RNA) where: Base-Base interactions energy: -65.029 where: short stacking energy: -39.305 Base-Backbone interact. energy: -0.181 local terms energy: -91.134727 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -6.077 tors. eta vs tors. theta energy: -0.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -522.648244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.648244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.648244 (E_RNA) where: Base-Base interactions energy: -361.941 where: short stacking energy: -151.491 Base-Backbone interact. energy: -2.178 local terms energy: -158.529497 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -21.026 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: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -485.952099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.952099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.952099 (E_RNA) where: Base-Base interactions energy: -347.733 where: short stacking energy: -136.536 Base-Backbone interact. energy: -0.060 local terms energy: -138.159579 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -30.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -480.472600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.472600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.472600 (E_RNA) where: Base-Base interactions energy: -327.664 where: short stacking energy: -155.183 Base-Backbone interact. energy: -0.601 local terms energy: -152.207707 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -448.531416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.531416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.531416 (E_RNA) where: Base-Base interactions energy: -296.974 where: short stacking energy: -151.207 Base-Backbone interact. energy: -0.267 local terms energy: -151.290321 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -47.442 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: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -429.278376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.278376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.278376 (E_RNA) where: Base-Base interactions energy: -291.292 where: short stacking energy: -117.594 Base-Backbone interact. energy: -0.491 local terms energy: -137.495592 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -31.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -423.548474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.548474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.548474 (E_RNA) where: Base-Base interactions energy: -269.897 where: short stacking energy: -132.376 Base-Backbone interact. energy: -0.268 local terms energy: -153.383256 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -356.065300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.065300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.065300 (E_RNA) where: Base-Base interactions energy: -234.996 where: short stacking energy: -96.390 Base-Backbone interact. energy: -0.180 local terms energy: -120.888949 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -23.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -309.074230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.074230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.074230 (E_RNA) where: Base-Base interactions energy: -203.960 where: short stacking energy: -98.530 Base-Backbone interact. energy: 0.786 local terms energy: -105.900472 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -18.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -247.144546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.144546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.144546 (E_RNA) where: Base-Base interactions energy: -144.309 where: short stacking energy: -69.672 Base-Backbone interact. energy: -0.627 local terms energy: -102.209006 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -7.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -144.991518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.991518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.991518 (E_RNA) where: Base-Base interactions energy: -71.985 where: short stacking energy: -61.528 Base-Backbone interact. energy: 0.586 local terms energy: -73.592729 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: 0.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -519.580492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.580492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.580492 (E_RNA) where: Base-Base interactions energy: -366.289 where: short stacking energy: -141.604 Base-Backbone interact. energy: 0.240 local terms energy: -153.531339 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -494.239947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.239947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.239947 (E_RNA) where: Base-Base interactions energy: -355.073 where: short stacking energy: -139.617 Base-Backbone interact. energy: -0.276 local terms energy: -138.891553 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -451.248313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.248313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.248313 (E_RNA) where: Base-Base interactions energy: -298.769 where: short stacking energy: -133.884 Base-Backbone interact. energy: -0.279 local terms energy: -152.200646 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -36.114 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: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -460.349447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.349447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.349447 (E_RNA) where: Base-Base interactions energy: -301.317 where: short stacking energy: -155.560 Base-Backbone interact. energy: -0.717 local terms energy: -158.316029 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -434.709560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.709560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.709560 (E_RNA) where: Base-Base interactions energy: -291.653 where: short stacking energy: -149.211 Base-Backbone interact. energy: -0.092 local terms energy: -142.964300 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -42.706 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: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -414.667553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.667553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.667553 (E_RNA) where: Base-Base interactions energy: -291.328 where: short stacking energy: -122.387 Base-Backbone interact. energy: -0.107 local terms energy: -123.233060 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -29.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -346.835974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.835974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.835974 (E_RNA) where: Base-Base interactions energy: -222.822 where: short stacking energy: -116.713 Base-Backbone interact. energy: -0.107 local terms energy: -123.907364 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -29.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -358.283260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.283260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.283260 (E_RNA) where: Base-Base interactions energy: -231.706 where: short stacking energy: -98.164 Base-Backbone interact. energy: -0.254 local terms energy: -126.323646 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -266.182622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.182622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.182622 (E_RNA) where: Base-Base interactions energy: -155.865 where: short stacking energy: -81.274 Base-Backbone interact. energy: -0.525 local terms energy: -109.792914 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -16.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -155.861501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.861501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.861501 (E_RNA) where: Base-Base interactions energy: -59.479 where: short stacking energy: -42.836 Base-Backbone interact. energy: -0.614 local terms energy: -95.768516 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -9.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -517.463710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.463710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.463710 (E_RNA) where: Base-Base interactions energy: -364.860 where: short stacking energy: -144.180 Base-Backbone interact. energy: -0.093 local terms energy: -152.511199 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -503.819146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.819146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.819146 (E_RNA) where: Base-Base interactions energy: -360.161 where: short stacking energy: -153.140 Base-Backbone interact. energy: -0.307 local terms energy: -143.351331 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -39.174 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: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -446.681780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.681780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.681780 (E_RNA) where: Base-Base interactions energy: -306.208 where: short stacking energy: -122.427 Base-Backbone interact. energy: -1.215 local terms energy: -139.259005 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -444.138692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.138692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.138692 (E_RNA) where: Base-Base interactions energy: -286.204 where: short stacking energy: -147.106 Base-Backbone interact. energy: -0.047 local terms energy: -157.887837 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -41.542 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: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -433.033285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.033285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.033285 (E_RNA) where: Base-Base interactions energy: -286.263 where: short stacking energy: -136.838 Base-Backbone interact. energy: -0.021 local terms energy: -146.749483 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -40.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -414.871729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.871729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.871729 (E_RNA) where: Base-Base interactions energy: -277.694 where: short stacking energy: -123.868 Base-Backbone interact. energy: -0.200 local terms energy: -136.977821 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -26.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -351.298233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.298233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.298233 (E_RNA) where: Base-Base interactions energy: -226.007 where: short stacking energy: -118.411 Base-Backbone interact. energy: -0.611 local terms energy: -124.679897 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -10.678 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: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -332.567704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.567704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.567704 (E_RNA) where: Base-Base interactions energy: -218.439 where: short stacking energy: -110.950 Base-Backbone interact. energy: -0.520 local terms energy: -113.608807 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -26.325 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: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -235.269609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.269609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.269609 (E_RNA) where: Base-Base interactions energy: -134.838 where: short stacking energy: -66.702 Base-Backbone interact. energy: -0.851 local terms energy: -99.580727 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -13.512 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: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -161.572670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.572670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.572670 (E_RNA) where: Base-Base interactions energy: -72.137 where: short stacking energy: -50.238 Base-Backbone interact. energy: -0.360 local terms energy: -89.075713 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: 0.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -522.755929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.755929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.755929 (E_RNA) where: Base-Base interactions energy: -370.287 where: short stacking energy: -150.188 Base-Backbone interact. energy: -2.447 local terms energy: -150.021597 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -497.440630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.440630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.440630 (E_RNA) where: Base-Base interactions energy: -354.780 where: short stacking energy: -156.149 Base-Backbone interact. energy: -0.019 local terms energy: -142.642143 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -459.502805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.502805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.502805 (E_RNA) where: Base-Base interactions energy: -308.997 where: short stacking energy: -142.083 Base-Backbone interact. energy: -0.288 local terms energy: -150.217959 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -433.177061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.177061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.177061 (E_RNA) where: Base-Base interactions energy: -290.840 where: short stacking energy: -140.981 Base-Backbone interact. energy: -0.605 local terms energy: -141.731964 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -42.452 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: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -428.795709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.795709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.795709 (E_RNA) where: Base-Base interactions energy: -285.542 where: short stacking energy: -144.351 Base-Backbone interact. energy: -0.102 local terms energy: -143.152028 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -397.225129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.225129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.225129 (E_RNA) where: Base-Base interactions energy: -279.421 where: short stacking energy: -128.959 Base-Backbone interact. energy: -0.060 local terms energy: -117.744036 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -31.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -334.024281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.024281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.024281 (E_RNA) where: Base-Base interactions energy: -210.918 where: short stacking energy: -100.202 Base-Backbone interact. energy: -1.528 local terms energy: -121.578935 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -18.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -324.720680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.720680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.720680 (E_RNA) where: Base-Base interactions energy: -198.348 where: short stacking energy: -99.961 Base-Backbone interact. energy: -1.530 local terms energy: -124.842882 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -27.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -237.510783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.510783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.510783 (E_RNA) where: Base-Base interactions energy: -140.240 where: short stacking energy: -76.585 Base-Backbone interact. energy: 3.119 local terms energy: -100.389735 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -11.761 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: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -149.079198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.079198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.079198 (E_RNA) where: Base-Base interactions energy: -69.887 where: short stacking energy: -45.727 Base-Backbone interact. energy: -0.946 local terms energy: -78.246434 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: 3.231 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: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -521.162164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.162164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.162164 (E_RNA) where: Base-Base interactions energy: -364.542 where: short stacking energy: -153.490 Base-Backbone interact. energy: -1.207 local terms energy: -155.413824 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -41.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -505.132226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.132226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.132226 (E_RNA) where: Base-Base interactions energy: -355.245 where: short stacking energy: -150.468 Base-Backbone interact. energy: -0.295 local terms energy: -149.592291 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -459.041644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.041644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.041644 (E_RNA) where: Base-Base interactions energy: -317.877 where: short stacking energy: -135.390 Base-Backbone interact. energy: -0.030 local terms energy: -141.134630 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -18.026 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: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -444.649946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.649946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.649946 (E_RNA) where: Base-Base interactions energy: -301.693 where: short stacking energy: -146.061 Base-Backbone interact. energy: -0.020 local terms energy: -142.936836 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -415.630632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.630632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.630632 (E_RNA) where: Base-Base interactions energy: -275.233 where: short stacking energy: -126.775 Base-Backbone interact. energy: -0.267 local terms energy: -140.130561 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -27.518 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: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -412.848514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.848514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.848514 (E_RNA) where: Base-Base interactions energy: -296.474 where: short stacking energy: -126.089 Base-Backbone interact. energy: 1.780 local terms energy: -118.155123 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -23.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -329.998581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.998581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.998581 (E_RNA) where: Base-Base interactions energy: -197.394 where: short stacking energy: -100.142 Base-Backbone interact. energy: -1.208 local terms energy: -131.396486 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -23.884 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: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -335.468875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.468875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.468875 (E_RNA) where: Base-Base interactions energy: -207.445 where: short stacking energy: -101.208 Base-Backbone interact. energy: -0.177 local terms energy: -127.847486 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -26.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -239.833675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.833675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.833675 (E_RNA) where: Base-Base interactions energy: -131.891 where: short stacking energy: -83.958 Base-Backbone interact. energy: 1.531 local terms energy: -109.473314 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -13.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -205.702066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.702066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.702066 (E_RNA) where: Base-Base interactions energy: -113.447 where: short stacking energy: -55.324 Base-Backbone interact. energy: -0.206 local terms energy: -92.049442 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -2.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -526.268311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.268311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.268311 (E_RNA) where: Base-Base interactions energy: -368.329 where: short stacking energy: -149.416 Base-Backbone interact. energy: -0.743 local terms energy: -157.196271 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -500.161280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.161280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.161280 (E_RNA) where: Base-Base interactions energy: -350.940 where: short stacking energy: -146.826 Base-Backbone interact. energy: -0.320 local terms energy: -148.900831 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -451.630538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.630538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.630538 (E_RNA) where: Base-Base interactions energy: -313.185 where: short stacking energy: -143.395 Base-Backbone interact. energy: -0.039 local terms energy: -138.405908 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -32.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -435.718785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.718785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.718785 (E_RNA) where: Base-Base interactions energy: -296.527 where: short stacking energy: -142.835 Base-Backbone interact. energy: -0.876 local terms energy: -138.316025 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -426.781831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.781831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.781831 (E_RNA) where: Base-Base interactions energy: -280.469 where: short stacking energy: -130.760 Base-Backbone interact. energy: -0.626 local terms energy: -145.686481 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -34.080 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: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -385.196505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.196505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.196505 (E_RNA) where: Base-Base interactions energy: -276.510 where: short stacking energy: -120.003 Base-Backbone interact. energy: -0.836 local terms energy: -107.850963 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -13.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -323.767563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.767563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.767563 (E_RNA) where: Base-Base interactions energy: -211.371 where: short stacking energy: -93.745 Base-Backbone interact. energy: -0.396 local terms energy: -112.000156 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -11.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -322.894609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.894609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.894609 (E_RNA) where: Base-Base interactions energy: -203.484 where: short stacking energy: -96.645 Base-Backbone interact. energy: -0.089 local terms energy: -119.322301 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -21.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -250.436590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.436590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.436590 (E_RNA) where: Base-Base interactions energy: -149.747 where: short stacking energy: -74.041 Base-Backbone interact. energy: 0.763 local terms energy: -101.452319 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -14.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -239.688209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.688209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.688209 (E_RNA) where: Base-Base interactions energy: -122.466 where: short stacking energy: -60.192 Base-Backbone interact. energy: -0.634 local terms energy: -116.588575 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -14.614 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: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -516.246467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.246467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.246467 (E_RNA) where: Base-Base interactions energy: -364.948 where: short stacking energy: -145.153 Base-Backbone interact. energy: -0.738 local terms energy: -150.560871 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -38.106 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: 479 Temperature: 0.950000 Total energy: -501.482474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.482474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.482474 (E_RNA) where: Base-Base interactions energy: -356.775 where: short stacking energy: -155.153 Base-Backbone interact. energy: 0.449 local terms energy: -145.156115 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -449.080809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.080809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.080809 (E_RNA) where: Base-Base interactions energy: -304.163 where: short stacking energy: -136.892 Base-Backbone interact. energy: -0.504 local terms energy: -144.413666 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -33.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -451.461849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.461849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.461849 (E_RNA) where: Base-Base interactions energy: -293.591 where: short stacking energy: -149.902 Base-Backbone interact. energy: -0.059 local terms energy: -157.812356 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -436.568604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.568604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.568604 (E_RNA) where: Base-Base interactions energy: -282.520 where: short stacking energy: -143.766 Base-Backbone interact. energy: -0.131 local terms energy: -153.917921 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -33.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -375.242988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.242988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.242988 (E_RNA) where: Base-Base interactions energy: -255.124 where: short stacking energy: -110.333 Base-Backbone interact. energy: 0.479 local terms energy: -120.597444 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -20.733 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: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -318.630598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.630598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.630598 (E_RNA) where: Base-Base interactions energy: -205.533 where: short stacking energy: -93.570 Base-Backbone interact. energy: 0.061 local terms energy: -113.159039 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -18.555 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: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -232.478352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.478352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.478352 (E_RNA) where: Base-Base interactions energy: -132.576 where: short stacking energy: -54.937 Base-Backbone interact. energy: -0.552 local terms energy: -99.350455 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -6.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -311.074125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.074125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.074125 (E_RNA) where: Base-Base interactions energy: -189.300 where: short stacking energy: -92.899 Base-Backbone interact. energy: 2.938 local terms energy: -124.712076 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -19.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -224.824325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.824325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.824325 (E_RNA) where: Base-Base interactions energy: -117.300 where: short stacking energy: -52.775 Base-Backbone interact. energy: 1.617 local terms energy: -109.141174 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -4.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -513.262351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.262351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.262351 (E_RNA) where: Base-Base interactions energy: -353.918 where: short stacking energy: -151.021 Base-Backbone interact. energy: -0.697 local terms energy: -158.647666 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -498.565487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.565487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.565487 (E_RNA) where: Base-Base interactions energy: -347.351 where: short stacking energy: -153.352 Base-Backbone interact. energy: -0.325 local terms energy: -150.889655 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -20.625 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: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -439.107716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.107716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.107716 (E_RNA) where: Base-Base interactions energy: -284.432 where: short stacking energy: -130.204 Base-Backbone interact. energy: -0.148 local terms energy: -154.527303 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -36.144 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: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -437.669353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.669353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.669353 (E_RNA) where: Base-Base interactions energy: -291.959 where: short stacking energy: -122.408 Base-Backbone interact. energy: -0.322 local terms energy: -145.388525 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -31.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -438.887768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.887768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.887768 (E_RNA) where: Base-Base interactions energy: -297.455 where: short stacking energy: -150.344 Base-Backbone interact. energy: -0.570 local terms energy: -140.863202 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -406.454326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.454326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.454326 (E_RNA) where: Base-Base interactions energy: -268.710 where: short stacking energy: -118.857 Base-Backbone interact. energy: -0.655 local terms energy: -137.089394 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -22.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -327.119289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.119289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.119289 (E_RNA) where: Base-Base interactions energy: -204.394 where: short stacking energy: -101.481 Base-Backbone interact. energy: -0.299 local terms energy: -122.425622 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -17.732 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: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -286.150730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.150730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.150730 (E_RNA) where: Base-Base interactions energy: -172.611 where: short stacking energy: -83.025 Base-Backbone interact. energy: 0.875 local terms energy: -114.414676 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -19.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -297.808030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.808030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.808030 (E_RNA) where: Base-Base interactions energy: -184.323 where: short stacking energy: -81.762 Base-Backbone interact. energy: -0.886 local terms energy: -112.599074 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -14.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -227.360464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.360464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.360464 (E_RNA) where: Base-Base interactions energy: -129.342 where: short stacking energy: -80.395 Base-Backbone interact. energy: -0.457 local terms energy: -97.561023 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -15.582 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: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -525.464129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.464129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.464129 (E_RNA) where: Base-Base interactions energy: -370.435 where: short stacking energy: -151.324 Base-Backbone interact. energy: -0.715 local terms energy: -154.313814 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -21.789 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: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -454.676855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.676855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.676855 (E_RNA) where: Base-Base interactions energy: -308.185 where: short stacking energy: -154.186 Base-Backbone interact. energy: -0.132 local terms energy: -146.359906 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -484.729700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.729700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.729700 (E_RNA) where: Base-Base interactions energy: -329.655 where: short stacking energy: -133.545 Base-Backbone interact. energy: -0.231 local terms energy: -154.843386 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -36.495 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: 481 Temperature: 1.050000 Total energy: -454.010341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.010341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.010341 (E_RNA) where: Base-Base interactions energy: -301.899 where: short stacking energy: -140.469 Base-Backbone interact. energy: -0.179 local terms energy: -151.932374 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -401.145252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.145252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.145252 (E_RNA) where: Base-Base interactions energy: -269.200 where: short stacking energy: -133.324 Base-Backbone interact. energy: -0.335 local terms energy: -131.610246 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -31.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -353.891104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.891104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.891104 (E_RNA) where: Base-Base interactions energy: -230.285 where: short stacking energy: -108.361 Base-Backbone interact. energy: -0.555 local terms energy: -123.050831 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -17.913 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: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -388.585993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.585993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.585993 (E_RNA) where: Base-Base interactions energy: -264.559 where: short stacking energy: -101.127 Base-Backbone interact. energy: 0.132 local terms energy: -124.158591 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -21.690 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: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -308.845046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.845046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.845046 (E_RNA) where: Base-Base interactions energy: -187.167 where: short stacking energy: -92.526 Base-Backbone interact. energy: 0.168 local terms energy: -121.846464 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -18.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -235.197146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.197146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.197146 (E_RNA) where: Base-Base interactions energy: -138.004 where: short stacking energy: -67.616 Base-Backbone interact. energy: -0.535 local terms energy: -96.658590 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -8.552 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: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -208.071110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.071110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.071110 (E_RNA) where: Base-Base interactions energy: -108.383 where: short stacking energy: -66.694 Base-Backbone interact. energy: 0.446 local terms energy: -100.133732 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -11.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -526.654574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.654574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.654574 (E_RNA) where: Base-Base interactions energy: -373.679 where: short stacking energy: -157.408 Base-Backbone interact. energy: -0.234 local terms energy: -152.741137 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -40.857 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: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -468.748352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.748352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.748352 (E_RNA) where: Base-Base interactions energy: -305.389 where: short stacking energy: -160.503 Base-Backbone interact. energy: -0.006 local terms energy: -163.352988 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -45.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -499.391376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.391376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.391376 (E_RNA) where: Base-Base interactions energy: -350.962 where: short stacking energy: -141.254 Base-Backbone interact. energy: -0.198 local terms energy: -148.230707 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -438.476748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.476748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.476748 (E_RNA) where: Base-Base interactions energy: -294.966 where: short stacking energy: -134.909 Base-Backbone interact. energy: -0.285 local terms energy: -143.225719 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -30.568 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: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -412.509855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.509855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.509855 (E_RNA) where: Base-Base interactions energy: -269.692 where: short stacking energy: -129.930 Base-Backbone interact. energy: -0.235 local terms energy: -142.583506 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -36.540 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: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -353.901934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.901934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.901934 (E_RNA) where: Base-Base interactions energy: -228.870 where: short stacking energy: -105.507 Base-Backbone interact. energy: -0.697 local terms energy: -124.334628 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -389.370638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.370638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.370638 (E_RNA) where: Base-Base interactions energy: -258.155 where: short stacking energy: -116.354 Base-Backbone interact. energy: -0.099 local terms energy: -131.115921 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -26.658 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: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -294.737300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.737300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.737300 (E_RNA) where: Base-Base interactions energy: -184.456 where: short stacking energy: -92.082 Base-Backbone interact. energy: 0.296 local terms energy: -110.577253 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -5.134 tors. eta vs tors. theta energy: -22.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -224.285132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.285132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.285132 (E_RNA) where: Base-Base interactions energy: -119.965 where: short stacking energy: -66.540 Base-Backbone interact. energy: -0.772 local terms energy: -103.548726 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -11.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -205.664435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.664435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.664435 (E_RNA) where: Base-Base interactions energy: -101.832 where: short stacking energy: -60.119 Base-Backbone interact. energy: -0.483 local terms energy: -103.349367 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -8.790 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: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -521.162690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.162690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.162690 (E_RNA) where: Base-Base interactions energy: -367.153 where: short stacking energy: -157.315 Base-Backbone interact. energy: -0.671 local terms energy: -153.338413 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -40.948 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: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -502.290008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.290008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.290008 (E_RNA) where: Base-Base interactions energy: -358.786 where: short stacking energy: -146.270 Base-Backbone interact. energy: -1.188 local terms energy: -142.316199 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -43.290 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: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -465.106273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.106273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.106273 (E_RNA) where: Base-Base interactions energy: -299.448 where: short stacking energy: -154.178 Base-Backbone interact. energy: -0.023 local terms energy: -165.635104 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -431.132769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.132769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.132769 (E_RNA) where: Base-Base interactions energy: -289.413 where: short stacking energy: -127.191 Base-Backbone interact. energy: -0.099 local terms energy: -141.620382 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -34.062 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: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -425.090833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.090833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.090833 (E_RNA) where: Base-Base interactions energy: -280.770 where: short stacking energy: -139.117 Base-Backbone interact. energy: -0.007 local terms energy: -144.314202 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -411.207567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.207567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.207567 (E_RNA) where: Base-Base interactions energy: -280.175 where: short stacking energy: -120.803 Base-Backbone interact. energy: -0.222 local terms energy: -130.809753 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -31.996 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: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -341.601796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.601796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.601796 (E_RNA) where: Base-Base interactions energy: -223.908 where: short stacking energy: -99.140 Base-Backbone interact. energy: 1.481 local terms energy: -119.175072 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -24.303 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: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -295.071574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.071574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.071574 (E_RNA) where: Base-Base interactions energy: -190.861 where: short stacking energy: -96.020 Base-Backbone interact. energy: -0.850 local terms energy: -103.360692 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -12.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -240.254739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.254739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.254739 (E_RNA) where: Base-Base interactions energy: -139.336 where: short stacking energy: -69.837 Base-Backbone interact. energy: -0.332 local terms energy: -100.586544 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -4.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -151.875579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.875579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.875579 (E_RNA) where: Base-Base interactions energy: -77.944 where: short stacking energy: -44.330 Base-Backbone interact. energy: 0.485 local terms energy: -74.416770 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: 3.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -517.474985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.474985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.474985 (E_RNA) where: Base-Base interactions energy: -363.276 where: short stacking energy: -152.274 Base-Backbone interact. energy: 0.110 local terms energy: -154.308610 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -45.315 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: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -517.621070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.621070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.621070 (E_RNA) where: Base-Base interactions energy: -375.328 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.726 local terms energy: -141.566319 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -446.068448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.068448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.068448 (E_RNA) where: Base-Base interactions energy: -297.618 where: short stacking energy: -139.279 Base-Backbone interact. energy: -0.431 local terms energy: -148.019428 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -439.324536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.324536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.324536 (E_RNA) where: Base-Base interactions energy: -292.612 where: short stacking energy: -153.412 Base-Backbone interact. energy: -0.305 local terms energy: -146.407254 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -41.316 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: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -424.467299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.467299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.467299 (E_RNA) where: Base-Base interactions energy: -290.473 where: short stacking energy: -126.215 Base-Backbone interact. energy: -0.209 local terms energy: -133.785164 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -28.889 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: 484 Temperature: 1.150000 Total energy: -418.166778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.166778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.166778 (E_RNA) where: Base-Base interactions energy: -272.010 where: short stacking energy: -131.798 Base-Backbone interact. energy: -0.189 local terms energy: -145.968029 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -342.426918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.426918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.426918 (E_RNA) where: Base-Base interactions energy: -214.267 where: short stacking energy: -108.815 Base-Backbone interact. energy: 0.798 local terms energy: -128.957211 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -28.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -303.331408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.331408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.331408 (E_RNA) where: Base-Base interactions energy: -201.965 where: short stacking energy: -89.161 Base-Backbone interact. energy: 0.067 local terms energy: -101.433100 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -13.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -256.800184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.800184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.800184 (E_RNA) where: Base-Base interactions energy: -142.469 where: short stacking energy: -81.600 Base-Backbone interact. energy: -0.410 local terms energy: -113.921219 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -14.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -143.310390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.310390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.310390 (E_RNA) where: Base-Base interactions energy: -63.289 where: short stacking energy: -46.619 Base-Backbone interact. energy: -0.306 local terms energy: -79.716090 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: 4.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -513.395764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.395764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.395764 (E_RNA) where: Base-Base interactions energy: -355.762 where: short stacking energy: -150.652 Base-Backbone interact. energy: -1.073 local terms energy: -156.561295 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -41.455 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: 485 Temperature: 0.950000 Total energy: -465.549770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.549770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.549770 (E_RNA) where: Base-Base interactions energy: -320.716 where: short stacking energy: -147.122 Base-Backbone interact. energy: -0.173 local terms energy: -144.660486 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -38.557 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: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -494.631832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.631832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.631832 (E_RNA) where: Base-Base interactions energy: -347.518 where: short stacking energy: -138.228 Base-Backbone interact. energy: 0.713 local terms energy: -147.826644 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -41.552 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: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -454.902722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.902722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.902722 (E_RNA) where: Base-Base interactions energy: -300.374 where: short stacking energy: -124.893 Base-Backbone interact. energy: -0.201 local terms energy: -154.328383 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -427.613918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.613918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.613918 (E_RNA) where: Base-Base interactions energy: -277.861 where: short stacking energy: -133.058 Base-Backbone interact. energy: -0.369 local terms energy: -149.383693 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -33.914 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -37.503 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: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -405.825689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.825689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.825689 (E_RNA) where: Base-Base interactions energy: -267.665 where: short stacking energy: -135.675 Base-Backbone interact. energy: -0.216 local terms energy: -137.944768 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -21.900 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: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -333.049048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.049048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.049048 (E_RNA) where: Base-Base interactions energy: -210.406 where: short stacking energy: -110.113 Base-Backbone interact. energy: -1.053 local terms energy: -121.589738 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -30.394 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: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -330.827233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.827233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.827233 (E_RNA) where: Base-Base interactions energy: -204.706 where: short stacking energy: -99.919 Base-Backbone interact. energy: -0.418 local terms energy: -125.703130 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -26.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -255.204080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.204080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.204080 (E_RNA) where: Base-Base interactions energy: -151.076 where: short stacking energy: -84.398 Base-Backbone interact. energy: -0.114 local terms energy: -104.013274 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -15.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -180.397025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.397025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.397025 (E_RNA) where: Base-Base interactions energy: -93.414 where: short stacking energy: -44.666 Base-Backbone interact. energy: 0.312 local terms energy: -87.294119 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: 5.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -523.045270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.045270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.045270 (E_RNA) where: Base-Base interactions energy: -370.135 where: short stacking energy: -149.205 Base-Backbone interact. energy: -0.323 local terms energy: -152.587583 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -469.957397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.957397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.957397 (E_RNA) where: Base-Base interactions energy: -314.808 where: short stacking energy: -131.462 Base-Backbone interact. energy: 0.292 local terms energy: -155.441868 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -496.773329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.773329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.773329 (E_RNA) where: Base-Base interactions energy: -341.952 where: short stacking energy: -134.820 Base-Backbone interact. energy: -1.041 local terms energy: -153.779444 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -34.190 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -36.609 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: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -447.840923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.840923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.840923 (E_RNA) where: Base-Base interactions energy: -301.109 where: short stacking energy: -132.155 Base-Backbone interact. energy: -0.276 local terms energy: -146.456261 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -408.757845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.757845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.757845 (E_RNA) where: Base-Base interactions energy: -268.191 where: short stacking energy: -137.837 Base-Backbone interact. energy: -0.781 local terms energy: -139.785566 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -426.014124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.014124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.014124 (E_RNA) where: Base-Base interactions energy: -280.849 where: short stacking energy: -139.094 Base-Backbone interact. energy: -1.311 local terms energy: -143.854471 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -333.381370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.381370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.381370 (E_RNA) where: Base-Base interactions energy: -213.612 where: short stacking energy: -98.225 Base-Backbone interact. energy: -0.462 local terms energy: -119.307871 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -19.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -317.440682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.440682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.440682 (E_RNA) where: Base-Base interactions energy: -204.317 where: short stacking energy: -96.042 Base-Backbone interact. energy: -0.630 local terms energy: -112.494229 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -9.620 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: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -251.854762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.854762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.854762 (E_RNA) where: Base-Base interactions energy: -152.862 where: short stacking energy: -86.892 Base-Backbone interact. energy: -2.493 local terms energy: -96.499877 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -12.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -182.733082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.733082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.733082 (E_RNA) where: Base-Base interactions energy: -92.559 where: short stacking energy: -52.127 Base-Backbone interact. energy: -0.494 local terms energy: -89.679591 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -4.059 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: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -520.556850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.556850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.556850 (E_RNA) where: Base-Base interactions energy: -360.713 where: short stacking energy: -146.329 Base-Backbone interact. energy: -1.630 local terms energy: -158.214231 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -515.392134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.392134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.392134 (E_RNA) where: Base-Base interactions energy: -365.521 where: short stacking energy: -150.063 Base-Backbone interact. energy: -1.845 local terms energy: -148.026401 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -36.908 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: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -463.087545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.087545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.087545 (E_RNA) where: Base-Base interactions energy: -310.998 where: short stacking energy: -150.153 Base-Backbone interact. energy: -0.092 local terms energy: -151.997958 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -22.289 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: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -451.005403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.005403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.005403 (E_RNA) where: Base-Base interactions energy: -309.600 where: short stacking energy: -131.292 Base-Backbone interact. energy: 0.379 local terms energy: -141.784119 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -36.326 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: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -420.397925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.397925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.397925 (E_RNA) where: Base-Base interactions energy: -280.334 where: short stacking energy: -151.147 Base-Backbone interact. energy: -0.107 local terms energy: -139.957242 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -39.342 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: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -423.869255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.869255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.869255 (E_RNA) where: Base-Base interactions energy: -278.710 where: short stacking energy: -137.644 Base-Backbone interact. energy: -0.898 local terms energy: -144.260863 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -44.559 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: 487 Temperature: 1.200000 Total energy: -339.573752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.573752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.573752 (E_RNA) where: Base-Base interactions energy: -217.827 where: short stacking energy: -106.100 Base-Backbone interact. energy: -0.405 local terms energy: -121.341673 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -24.143 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: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -354.925581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.925581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.925581 (E_RNA) where: Base-Base interactions energy: -233.365 where: short stacking energy: -93.084 Base-Backbone interact. energy: 0.193 local terms energy: -121.753197 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -14.904 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: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -245.962456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.962456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.962456 (E_RNA) where: Base-Base interactions energy: -139.230 where: short stacking energy: -70.690 Base-Backbone interact. energy: -0.599 local terms energy: -106.132823 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -6.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -183.210468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.210468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.210468 (E_RNA) where: Base-Base interactions energy: -105.912 where: short stacking energy: -65.339 Base-Backbone interact. energy: -1.932 local terms energy: -75.366510 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -9.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -510.533344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.533344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.533344 (E_RNA) where: Base-Base interactions energy: -368.437 where: short stacking energy: -155.823 Base-Backbone interact. energy: 7.019 local terms energy: -149.115609 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -512.941050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.941050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.941050 (E_RNA) where: Base-Base interactions energy: -367.710 where: short stacking energy: -160.114 Base-Backbone interact. energy: 2.312 local terms energy: -147.542766 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -463.844741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.844741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.844741 (E_RNA) where: Base-Base interactions energy: -308.742 where: short stacking energy: -138.533 Base-Backbone interact. energy: 0.067 local terms energy: -155.170041 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -456.934786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.934786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.934786 (E_RNA) where: Base-Base interactions energy: -312.127 where: short stacking energy: -147.089 Base-Backbone interact. energy: 0.410 local terms energy: -145.217374 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -37.366 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: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -423.537466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.537466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.537466 (E_RNA) where: Base-Base interactions energy: -271.213 where: short stacking energy: -133.381 Base-Backbone interact. energy: -0.137 local terms energy: -152.187201 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -34.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -418.912343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.912343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.912343 (E_RNA) where: Base-Base interactions energy: -272.118 where: short stacking energy: -140.055 Base-Backbone interact. energy: -1.077 local terms energy: -145.717107 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -392.244491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.244491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.244491 (E_RNA) where: Base-Base interactions energy: -267.107 where: short stacking energy: -102.262 Base-Backbone interact. energy: -1.236 local terms energy: -123.901332 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -23.600 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: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -328.139987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.139987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.139987 (E_RNA) where: Base-Base interactions energy: -199.952 where: short stacking energy: -95.325 Base-Backbone interact. energy: -0.649 local terms energy: -127.539169 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -27.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -251.245690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.245690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.245690 (E_RNA) where: Base-Base interactions energy: -143.943 where: short stacking energy: -87.388 Base-Backbone interact. energy: -0.254 local terms energy: -107.049118 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -16.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -146.643583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.643583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.643583 (E_RNA) where: Base-Base interactions energy: -63.653 where: short stacking energy: -44.114 Base-Backbone interact. energy: 0.631 local terms energy: -83.621385 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -4.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -511.528270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.528270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.528270 (E_RNA) where: Base-Base interactions energy: -358.636 where: short stacking energy: -149.499 Base-Backbone interact. energy: -0.322 local terms energy: -152.570040 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -465.484980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.484980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.484980 (E_RNA) where: Base-Base interactions energy: -315.574 where: short stacking energy: -137.882 Base-Backbone interact. energy: -0.473 local terms energy: -149.437762 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -511.708685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.708685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.708685 (E_RNA) where: Base-Base interactions energy: -349.744 where: short stacking energy: -146.871 Base-Backbone interact. energy: -0.482 local terms energy: -161.482534 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -39.848 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: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -464.352042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.352042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.352042 (E_RNA) where: Base-Base interactions energy: -312.929 where: short stacking energy: -143.279 Base-Backbone interact. energy: -0.382 local terms energy: -151.040986 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -427.581254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.581254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.581254 (E_RNA) where: Base-Base interactions energy: -284.461 where: short stacking energy: -145.813 Base-Backbone interact. energy: -0.081 local terms energy: -143.038465 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -45.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -350.548075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.548075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.548075 (E_RNA) where: Base-Base interactions energy: -224.197 where: short stacking energy: -87.827 Base-Backbone interact. energy: -0.182 local terms energy: -126.168538 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -18.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -389.028176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.028176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.028176 (E_RNA) where: Base-Base interactions energy: -257.956 where: short stacking energy: -122.358 Base-Backbone interact. energy: -0.137 local terms energy: -130.934726 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -26.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -340.188089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.188089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.188089 (E_RNA) where: Base-Base interactions energy: -217.879 where: short stacking energy: -109.519 Base-Backbone interact. energy: 1.179 local terms energy: -123.488820 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -26.400 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: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -291.060743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.060743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.060743 (E_RNA) where: Base-Base interactions energy: -171.330 where: short stacking energy: -65.597 Base-Backbone interact. energy: 1.638 local terms energy: -121.368678 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -16.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -236.709615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.709615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.709615 (E_RNA) where: Base-Base interactions energy: -137.873 where: short stacking energy: -72.314 Base-Backbone interact. energy: 1.502 local terms energy: -100.338430 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -9.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -511.900589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.900589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.900589 (E_RNA) where: Base-Base interactions energy: -350.822 where: short stacking energy: -145.213 Base-Backbone interact. energy: -0.499 local terms energy: -160.579651 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -39.148 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: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -475.177108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.177108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.177108 (E_RNA) where: Base-Base interactions energy: -334.051 where: short stacking energy: -151.802 Base-Backbone interact. energy: 1.918 local terms energy: -143.043758 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -516.711355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.711355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.711355 (E_RNA) where: Base-Base interactions energy: -362.227 where: short stacking energy: -144.002 Base-Backbone interact. energy: -0.593 local terms energy: -153.891471 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -37.300 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: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -435.961226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.961226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.961226 (E_RNA) where: Base-Base interactions energy: -283.164 where: short stacking energy: -126.051 Base-Backbone interact. energy: -0.223 local terms energy: -152.573882 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -34.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -430.897181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.897181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.897181 (E_RNA) where: Base-Base interactions energy: -281.167 where: short stacking energy: -150.740 Base-Backbone interact. energy: 0.066 local terms energy: -149.795311 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -421.456282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.456282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.456282 (E_RNA) where: Base-Base interactions energy: -283.970 where: short stacking energy: -124.451 Base-Backbone interact. energy: -0.534 local terms energy: -136.952044 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -16.858 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: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -402.649006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.649006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.649006 (E_RNA) where: Base-Base interactions energy: -271.436 where: short stacking energy: -133.061 Base-Backbone interact. energy: -1.082 local terms energy: -130.131098 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -329.995211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.995211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.995211 (E_RNA) where: Base-Base interactions energy: -211.551 where: short stacking energy: -103.062 Base-Backbone interact. energy: -0.082 local terms energy: -118.361638 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -21.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -292.101744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.101744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.101744 (E_RNA) where: Base-Base interactions energy: -182.927 where: short stacking energy: -78.280 Base-Backbone interact. energy: 1.695 local terms energy: -110.869504 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -13.134 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: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -213.668148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.668148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.668148 (E_RNA) where: Base-Base interactions energy: -110.674 where: short stacking energy: -71.265 Base-Backbone interact. energy: -0.078 local terms energy: -102.916729 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -14.124 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: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -504.074714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.074714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.074714 (E_RNA) where: Base-Base interactions energy: -349.981 where: short stacking energy: -142.269 Base-Backbone interact. energy: 1.331 local terms energy: -155.424209 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -35.825 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: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -519.937004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.937004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.937004 (E_RNA) where: Base-Base interactions energy: -369.315 where: short stacking energy: -154.736 Base-Backbone interact. energy: -1.277 local terms energy: -149.345643 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -457.591918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.591918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.591918 (E_RNA) where: Base-Base interactions energy: -309.584 where: short stacking energy: -137.561 Base-Backbone interact. energy: -0.232 local terms energy: -147.776549 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -413.425918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.425918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.425918 (E_RNA) where: Base-Base interactions energy: -269.651 where: short stacking energy: -131.995 Base-Backbone interact. energy: -0.133 local terms energy: -143.641805 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -424.770801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.770801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.770801 (E_RNA) where: Base-Base interactions energy: -291.479 where: short stacking energy: -134.229 Base-Backbone interact. energy: -0.122 local terms energy: -133.170330 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -404.349343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.349343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.349343 (E_RNA) where: Base-Base interactions energy: -267.303 where: short stacking energy: -116.279 Base-Backbone interact. energy: -0.252 local terms energy: -136.793687 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -388.253289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.253289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.253289 (E_RNA) where: Base-Base interactions energy: -265.872 where: short stacking energy: -117.171 Base-Backbone interact. energy: -0.203 local terms energy: -122.178104 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -315.136204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.136204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.136204 (E_RNA) where: Base-Base interactions energy: -200.934 where: short stacking energy: -79.797 Base-Backbone interact. energy: -0.513 local terms energy: -113.689086 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -14.923 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: 9, replica: 5 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -283.222478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.222478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.222478 (E_RNA) where: Base-Base interactions energy: -174.051 where: short stacking energy: -78.895 Base-Backbone interact. energy: -2.082 local terms energy: -107.090031 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -13.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -219.167324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.167324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.167324 (E_RNA) where: Base-Base interactions energy: -126.983 where: short stacking energy: -70.734 Base-Backbone interact. energy: 0.604 local terms energy: -92.787864 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -9.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -515.069724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.069724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.069724 (E_RNA) where: Base-Base interactions energy: -354.958 where: short stacking energy: -154.124 Base-Backbone interact. energy: -0.330 local terms energy: -159.781777 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -510.103211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.103211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.103211 (E_RNA) where: Base-Base interactions energy: -355.374 where: short stacking energy: -144.278 Base-Backbone interact. energy: 0.742 local terms energy: -155.470574 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -434.325483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.325483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.325483 (E_RNA) where: Base-Base interactions energy: -286.457 where: short stacking energy: -150.226 Base-Backbone interact. energy: -0.165 local terms energy: -147.703797 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -34.509 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: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -444.865285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.865285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.865285 (E_RNA) where: Base-Base interactions energy: -308.425 where: short stacking energy: -140.823 Base-Backbone interact. energy: -0.600 local terms energy: -135.839903 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -29.117 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: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -451.678555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.678555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.678555 (E_RNA) where: Base-Base interactions energy: -316.246 where: short stacking energy: -148.068 Base-Backbone interact. energy: -0.227 local terms energy: -135.205824 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -388.817744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.817744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.817744 (E_RNA) where: Base-Base interactions energy: -249.668 where: short stacking energy: -115.333 Base-Backbone interact. energy: -0.212 local terms energy: -138.937081 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -35.078 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: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -412.329019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.329019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.329019 (E_RNA) where: Base-Base interactions energy: -300.005 where: short stacking energy: -134.898 Base-Backbone interact. energy: -0.260 local terms energy: -112.064775 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -11.510 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: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -324.146674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.146674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.146674 (E_RNA) where: Base-Base interactions energy: -222.605 where: short stacking energy: -111.179 Base-Backbone interact. energy: -0.501 local terms energy: -101.041363 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -19.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -300.970300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.970300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.970300 (E_RNA) where: Base-Base interactions energy: -196.362 where: short stacking energy: -88.849 Base-Backbone interact. energy: -0.525 local terms energy: -104.082963 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -7.199 tors. eta vs tors. theta energy: -12.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -269.414258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.414258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.414258 (E_RNA) where: Base-Base interactions energy: -159.037 where: short stacking energy: -74.978 Base-Backbone interact. energy: -0.641 local terms energy: -109.736062 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -11.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -513.317750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.317750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.317750 (E_RNA) where: Base-Base interactions energy: -355.155 where: short stacking energy: -142.113 Base-Backbone interact. energy: -0.226 local terms energy: -157.936677 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -37.514 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: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -502.686384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.686384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.686384 (E_RNA) where: Base-Base interactions energy: -348.074 where: short stacking energy: -141.203 Base-Backbone interact. energy: -1.940 local terms energy: -152.672225 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -456.817716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.817716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.817716 (E_RNA) where: Base-Base interactions energy: -304.414 where: short stacking energy: -151.371 Base-Backbone interact. energy: -0.478 local terms energy: -151.925368 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -38.564 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: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -430.580908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.580908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.580908 (E_RNA) where: Base-Base interactions energy: -296.222 where: short stacking energy: -122.741 Base-Backbone interact. energy: -0.837 local terms energy: -133.521981 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -30.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -423.470059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.470059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.470059 (E_RNA) where: Base-Base interactions energy: -282.221 where: short stacking energy: -141.932 Base-Backbone interact. energy: -0.238 local terms energy: -141.010254 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -430.813091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.813091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.813091 (E_RNA) where: Base-Base interactions energy: -285.974 where: short stacking energy: -122.225 Base-Backbone interact. energy: -0.365 local terms energy: -144.474148 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -18.451 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: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -363.157438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.157438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.157438 (E_RNA) where: Base-Base interactions energy: -241.805 where: short stacking energy: -106.513 Base-Backbone interact. energy: -0.292 local terms energy: -121.060516 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -17.337 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: 8, replica: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -294.130841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.130841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.130841 (E_RNA) where: Base-Base interactions energy: -194.294 where: short stacking energy: -84.887 Base-Backbone interact. energy: -0.468 local terms energy: -99.368773 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -18.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -291.926125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.926125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.926125 (E_RNA) where: Base-Base interactions energy: -183.619 where: short stacking energy: -68.167 Base-Backbone interact. energy: -0.807 local terms energy: -107.499893 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -9.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -239.553466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.553466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.553466 (E_RNA) where: Base-Base interactions energy: -153.152 where: short stacking energy: -71.290 Base-Backbone interact. energy: 1.533 local terms energy: -87.934375 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -9.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -523.523055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.523055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.523055 (E_RNA) where: Base-Base interactions energy: -366.204 where: short stacking energy: -147.606 Base-Backbone interact. energy: -1.711 local terms energy: -155.607887 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -505.492501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.492501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.492501 (E_RNA) where: Base-Base interactions energy: -346.381 where: short stacking energy: -145.995 Base-Backbone interact. energy: -0.105 local terms energy: -159.006762 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -456.989013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.989013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.989013 (E_RNA) where: Base-Base interactions energy: -291.160 where: short stacking energy: -154.120 Base-Backbone interact. energy: -0.050 local terms energy: -165.779188 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -433.668503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.668503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.668503 (E_RNA) where: Base-Base interactions energy: -284.672 where: short stacking energy: -127.120 Base-Backbone interact. energy: -0.680 local terms energy: -148.315926 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -22.518 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: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -423.578649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.578649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.578649 (E_RNA) where: Base-Base interactions energy: -295.782 where: short stacking energy: -124.418 Base-Backbone interact. energy: -0.055 local terms energy: -127.742171 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -409.122253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.122253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.122253 (E_RNA) where: Base-Base interactions energy: -281.597 where: short stacking energy: -118.959 Base-Backbone interact. energy: -0.373 local terms energy: -127.151456 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -30.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -362.712051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.712051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.712051 (E_RNA) where: Base-Base interactions energy: -240.028 where: short stacking energy: -108.797 Base-Backbone interact. energy: -0.131 local terms energy: -122.552195 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -26.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -357.609538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.609538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.609538 (E_RNA) where: Base-Base interactions energy: -233.508 where: short stacking energy: -111.605 Base-Backbone interact. energy: -0.018 local terms energy: -124.083675 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -26.475 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: 9, replica: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -296.444097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.444097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.444097 (E_RNA) where: Base-Base interactions energy: -188.889 where: short stacking energy: -67.473 Base-Backbone interact. energy: -0.275 local terms energy: -107.279413 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -8.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -232.809369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.809369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.809369 (E_RNA) where: Base-Base interactions energy: -143.382 where: short stacking energy: -74.916 Base-Backbone interact. energy: -0.590 local terms energy: -88.837779 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -8.660 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -12.240 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: 1, replica: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -531.855245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.855245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.855245 (E_RNA) where: Base-Base interactions energy: -372.128 where: short stacking energy: -153.177 Base-Backbone interact. energy: 1.441 local terms energy: -161.168700 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -41.451 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: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -514.074131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.074131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.074131 (E_RNA) where: Base-Base interactions energy: -359.178 where: short stacking energy: -157.134 Base-Backbone interact. energy: -0.081 local terms energy: -154.815034 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -23.378 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: 3, replica: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -446.276892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.276892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.276892 (E_RNA) where: Base-Base interactions energy: -284.934 where: short stacking energy: -151.180 Base-Backbone interact. energy: -0.127 local terms energy: -161.215783 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -42.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -446.742390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.742390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.742390 (E_RNA) where: Base-Base interactions energy: -310.865 where: short stacking energy: -135.387 Base-Backbone interact. energy: -0.242 local terms energy: -135.635143 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -27.821 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: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -427.241509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.241509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.241509 (E_RNA) where: Base-Base interactions energy: -281.684 where: short stacking energy: -127.774 Base-Backbone interact. energy: 0.396 local terms energy: -145.953958 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -34.555 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: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -388.303188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.303188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.303188 (E_RNA) where: Base-Base interactions energy: -256.739 where: short stacking energy: -124.363 Base-Backbone interact. energy: -0.077 local terms energy: -131.487300 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -33.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -405.480398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.480398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.480398 (E_RNA) where: Base-Base interactions energy: -269.765 where: short stacking energy: -110.218 Base-Backbone interact. energy: -0.561 local terms energy: -135.154139 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -29.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -321.437979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.437979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.437979 (E_RNA) where: Base-Base interactions energy: -210.009 where: short stacking energy: -97.531 Base-Backbone interact. energy: -0.802 local terms energy: -110.626427 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -12.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -232.282882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.282882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.282882 (E_RNA) where: Base-Base interactions energy: -143.075 where: short stacking energy: -67.459 Base-Backbone interact. energy: 2.430 local terms energy: -91.638671 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: 1.056 tors. eta vs tors. theta energy: -14.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -203.290286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.290286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.290286 (E_RNA) where: Base-Base interactions energy: -108.291 where: short stacking energy: -59.197 Base-Backbone interact. energy: -0.839 local terms energy: -94.159792 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: 2.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -514.152936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.152936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.152936 (E_RNA) where: Base-Base interactions energy: -358.076 where: short stacking energy: -155.143 Base-Backbone interact. energy: -0.395 local terms energy: -155.681298 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -521.313004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.313004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.313004 (E_RNA) where: Base-Base interactions energy: -370.862 where: short stacking energy: -141.229 Base-Backbone interact. energy: -0.818 local terms energy: -149.633522 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -36.072 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: 3, replica: 2 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -458.983955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.983955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.983955 (E_RNA) where: Base-Base interactions energy: -317.004 where: short stacking energy: -137.656 Base-Backbone interact. energy: -1.929 local terms energy: -140.050868 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -35.621 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: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -443.281069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.281069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.281069 (E_RNA) where: Base-Base interactions energy: -289.986 where: short stacking energy: -144.485 Base-Backbone interact. energy: -0.155 local terms energy: -153.139904 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -43.669 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: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -410.851813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.851813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.851813 (E_RNA) where: Base-Base interactions energy: -277.359 where: short stacking energy: -135.764 Base-Backbone interact. energy: -0.562 local terms energy: -132.929980 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -424.311855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.311855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.311855 (E_RNA) where: Base-Base interactions energy: -284.925 where: short stacking energy: -132.768 Base-Backbone interact. energy: -0.257 local terms energy: -139.129308 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -392.296730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.296730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.296730 (E_RNA) where: Base-Base interactions energy: -275.557 where: short stacking energy: -125.558 Base-Backbone interact. energy: 0.267 local terms energy: -117.006938 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -28.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -310.127172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.127172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.127172 (E_RNA) where: Base-Base interactions energy: -200.008 where: short stacking energy: -95.528 Base-Backbone interact. energy: -0.664 local terms energy: -109.455545 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -17.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -260.709064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.709064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.709064 (E_RNA) where: Base-Base interactions energy: -153.008 where: short stacking energy: -67.981 Base-Backbone interact. energy: -1.218 local terms energy: -106.483246 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -12.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -271.103977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.103977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.103977 (E_RNA) where: Base-Base interactions energy: -177.539 where: short stacking energy: -85.909 Base-Backbone interact. energy: 0.273 local terms energy: -93.837809 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -12.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -513.980390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.980390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.980390 (E_RNA) where: Base-Base interactions energy: -351.124 where: short stacking energy: -158.423 Base-Backbone interact. energy: -0.262 local terms energy: -162.595153 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -510.418318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.418318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.418318 (E_RNA) where: Base-Base interactions energy: -355.759 where: short stacking energy: -146.695 Base-Backbone interact. energy: -0.785 local terms energy: -153.873912 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -459.540759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.540759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.540759 (E_RNA) where: Base-Base interactions energy: -316.013 where: short stacking energy: -145.049 Base-Backbone interact. energy: 0.169 local terms energy: -143.696462 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -34.176 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: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -435.539946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.539946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.539946 (E_RNA) where: Base-Base interactions energy: -288.401 where: short stacking energy: -146.290 Base-Backbone interact. energy: -0.031 local terms energy: -147.107651 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -43.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -404.218166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.218166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.218166 (E_RNA) where: Base-Base interactions energy: -265.772 where: short stacking energy: -124.939 Base-Backbone interact. energy: -1.225 local terms energy: -137.221841 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -31.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -405.269666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.269666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.269666 (E_RNA) where: Base-Base interactions energy: -278.670 where: short stacking energy: -108.891 Base-Backbone interact. energy: -1.151 local terms energy: -125.449282 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -26.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -391.333046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.333046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.333046 (E_RNA) where: Base-Base interactions energy: -265.887 where: short stacking energy: -118.208 Base-Backbone interact. energy: -0.138 local terms energy: -125.307433 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -28.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -320.450361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.450361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.450361 (E_RNA) where: Base-Base interactions energy: -204.148 where: short stacking energy: -86.667 Base-Backbone interact. energy: 1.876 local terms energy: -118.178004 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -19.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -228.395726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.395726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.395726 (E_RNA) where: Base-Base interactions energy: -117.855 where: short stacking energy: -61.366 Base-Backbone interact. energy: -0.336 local terms energy: -110.204716 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -10.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -263.026333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.026333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.026333 (E_RNA) where: Base-Base interactions energy: -163.372 where: short stacking energy: -81.983 Base-Backbone interact. energy: -0.010 local terms energy: -99.643784 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -10.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -525.392035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.392035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.392035 (E_RNA) where: Base-Base interactions energy: -373.012 where: short stacking energy: -162.018 Base-Backbone interact. energy: -0.912 local terms energy: -151.468319 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -24.178 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: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -507.469936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.469936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.469936 (E_RNA) where: Base-Base interactions energy: -360.461 where: short stacking energy: -148.546 Base-Backbone interact. energy: -0.837 local terms energy: -146.171785 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -453.031454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.031454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.031454 (E_RNA) where: Base-Base interactions energy: -298.265 where: short stacking energy: -159.994 Base-Backbone interact. energy: -0.604 local terms energy: -154.162247 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -451.449171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.449171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.449171 (E_RNA) where: Base-Base interactions energy: -288.580 where: short stacking energy: -140.127 Base-Backbone interact. energy: -0.350 local terms energy: -162.519481 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -38.746 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: 5, replica: 1 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -442.807490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.807490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.807490 (E_RNA) where: Base-Base interactions energy: -299.606 where: short stacking energy: -126.650 Base-Backbone interact. energy: 0.045 local terms energy: -143.246691 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -404.877023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.877023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.877023 (E_RNA) where: Base-Base interactions energy: -270.324 where: short stacking energy: -128.800 Base-Backbone interact. energy: -0.331 local terms energy: -134.222923 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -22.261 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: 7, replica: 6 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -390.699863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.699863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.699863 (E_RNA) where: Base-Base interactions energy: -267.425 where: short stacking energy: -108.588 Base-Backbone interact. energy: 1.879 local terms energy: -125.153621 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -23.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -317.274654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.274654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.274654 (E_RNA) where: Base-Base interactions energy: -199.572 where: short stacking energy: -113.148 Base-Backbone interact. energy: 0.888 local terms energy: -118.590485 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -23.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -270.377290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.377290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.377290 (E_RNA) where: Base-Base interactions energy: -166.226 where: short stacking energy: -76.413 Base-Backbone interact. energy: -0.520 local terms energy: -103.631933 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: -17.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -239.463216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.463216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.463216 (E_RNA) where: Base-Base interactions energy: -139.312 where: short stacking energy: -72.675 Base-Backbone interact. energy: -0.618 local terms energy: -99.533020 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -7.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -529.214369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.214369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.214369 (E_RNA) where: Base-Base interactions energy: -369.096 where: short stacking energy: -154.769 Base-Backbone interact. energy: -0.976 local terms energy: -159.142657 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -504.461801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.461801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.461801 (E_RNA) where: Base-Base interactions energy: -359.982 where: short stacking energy: -149.310 Base-Backbone interact. energy: -0.349 local terms energy: -144.131203 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -41.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -468.847843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.847843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.847843 (E_RNA) where: Base-Base interactions energy: -302.879 where: short stacking energy: -155.419 Base-Backbone interact. energy: 0.324 local terms energy: -166.292788 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -438.868405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.868405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.868405 (E_RNA) where: Base-Base interactions energy: -289.950 where: short stacking energy: -138.425 Base-Backbone interact. energy: -0.984 local terms energy: -147.934048 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -33.658 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: 499 Temperature: 1.100000 Total energy: -444.944250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.944250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.944250 (E_RNA) where: Base-Base interactions energy: -307.600 where: short stacking energy: -137.552 Base-Backbone interact. energy: -0.238 local terms energy: -137.106309 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -385.881776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.881776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.881776 (E_RNA) where: Base-Base interactions energy: -264.924 where: short stacking energy: -112.865 Base-Backbone interact. energy: 1.826 local terms energy: -122.783784 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -26.147 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: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -333.444038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.444038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.444038 (E_RNA) where: Base-Base interactions energy: -219.965 where: short stacking energy: -86.672 Base-Backbone interact. energy: -0.318 local terms energy: -113.160779 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -18.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -337.107870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.107870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.107870 (E_RNA) where: Base-Base interactions energy: -225.288 where: short stacking energy: -120.461 Base-Backbone interact. energy: 0.273 local terms energy: -112.093156 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -25.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -252.043414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.043414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.043414 (E_RNA) where: Base-Base interactions energy: -139.398 where: short stacking energy: -75.962 Base-Backbone interact. energy: -0.521 local terms energy: -112.124267 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -15.487 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: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -237.702352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.702352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.702352 (E_RNA) where: Base-Base interactions energy: -160.474 where: short stacking energy: -86.351 Base-Backbone interact. energy: 0.075 local terms energy: -77.302980 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -3.880 tors. eta vs tors. theta energy: -13.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -515.731408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.731408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.731408 (E_RNA) where: Base-Base interactions energy: -362.352 where: short stacking energy: -150.214 Base-Backbone interact. energy: -0.291 local terms energy: -153.088594 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -528.449053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.449053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.449053 (E_RNA) where: Base-Base interactions energy: -367.595 where: short stacking energy: -141.888 Base-Backbone interact. energy: -0.778 local terms energy: -160.076862 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -449.514837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.514837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.514837 (E_RNA) where: Base-Base interactions energy: -293.614 where: short stacking energy: -134.910 Base-Backbone interact. energy: -0.225 local terms energy: -155.675503 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -432.816943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.816943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.816943 (E_RNA) where: Base-Base interactions energy: -293.201 where: short stacking energy: -128.302 Base-Backbone interact. energy: -0.433 local terms energy: -139.183156 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -20.573 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: 5, replica: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -440.690869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.690869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.690869 (E_RNA) where: Base-Base interactions energy: -297.276 where: short stacking energy: -134.725 Base-Backbone interact. energy: -0.014 local terms energy: -143.400643 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -33.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -409.941605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.941605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.941605 (E_RNA) where: Base-Base interactions energy: -273.172 where: short stacking energy: -135.037 Base-Backbone interact. energy: -0.176 local terms energy: -136.593177 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -297.612261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.612261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.612261 (E_RNA) where: Base-Base interactions energy: -187.730 where: short stacking energy: -89.116 Base-Backbone interact. energy: -0.577 local terms energy: -109.305545 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -11.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -304.673397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.673397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.673397 (E_RNA) where: Base-Base interactions energy: -198.173 where: short stacking energy: -90.000 Base-Backbone interact. energy: -0.442 local terms energy: -106.058866 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -8.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -227.718952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.718952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.718952 (E_RNA) where: Base-Base interactions energy: -122.861 where: short stacking energy: -58.628 Base-Backbone interact. energy: -0.442 local terms energy: -104.416521 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -6.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -259.873931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.873931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.873931 (E_RNA) where: Base-Base interactions energy: -152.062 where: short stacking energy: -78.411 Base-Backbone interact. energy: 1.035 local terms energy: -108.846867 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -16.726 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: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -520.743447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.743447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.743447 (E_RNA) where: Base-Base interactions energy: -364.584 where: short stacking energy: -151.884 Base-Backbone interact. energy: -0.189 local terms energy: -155.971150 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -516.286177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.286177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.286177 (E_RNA) where: Base-Base interactions energy: -365.398 where: short stacking energy: -149.013 Base-Backbone interact. energy: -0.941 local terms energy: -149.947296 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -42.393 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: 10 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -466.325645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.325645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.325645 (E_RNA) where: Base-Base interactions energy: -308.969 where: short stacking energy: -158.297 Base-Backbone interact. energy: -0.047 local terms energy: -157.309208 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -435.907830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.907830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.907830 (E_RNA) where: Base-Base interactions energy: -291.381 where: short stacking energy: -127.574 Base-Backbone interact. energy: -0.142 local terms energy: -144.385148 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -29.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -430.969125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.969125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.969125 (E_RNA) where: Base-Base interactions energy: -288.201 where: short stacking energy: -135.163 Base-Backbone interact. energy: -0.263 local terms energy: -142.504509 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -424.124586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.124586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.124586 (E_RNA) where: Base-Base interactions energy: -281.900 where: short stacking energy: -128.443 Base-Backbone interact. energy: -0.703 local terms energy: -141.520805 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -304.920725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.920725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.920725 (E_RNA) where: Base-Base interactions energy: -202.989 where: short stacking energy: -83.757 Base-Backbone interact. energy: -0.417 local terms energy: -101.514763 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -15.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -319.921081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.921081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.921081 (E_RNA) where: Base-Base interactions energy: -206.438 where: short stacking energy: -96.306 Base-Backbone interact. energy: 5.241 local terms energy: -118.724065 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -28.992 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: 4 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -198.432788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.432788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.432788 (E_RNA) where: Base-Base interactions energy: -91.752 where: short stacking energy: -56.962 Base-Backbone interact. energy: 1.829 local terms energy: -108.509403 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -8.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -232.027455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.027455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.027455 (E_RNA) where: Base-Base interactions energy: -124.595 where: short stacking energy: -62.373 Base-Backbone interact. energy: -0.417 local terms energy: -107.015336 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -7.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 27215728 moves confirmed later: 31160779 all moves confirmed: 58376507 percent of confirmed moves: 7.297063 current total energy: -460.643605 recalc. total energy: -460.643605 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 19558937 moves confirmed later: 20713471 all moves confirmed: 40272408 percent of confirmed moves: 5.034051 current total energy: -436.558955 recalc. total energy: -436.558955 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 32858985 moves confirmed later: 38169316 all moves confirmed: 71028301 percent of confirmed moves: 8.878538 current total energy: -401.906784 recalc. total energy: -401.906784 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 29525473 moves confirmed later: 34171752 all moves confirmed: 63697225 percent of confirmed moves: 7.962153 current total energy: -371.786059 recalc. total energy: -371.786059 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 35171295 moves confirmed later: 41485591 all moves confirmed: 76656886 percent of confirmed moves: 9.582111 current total energy: -355.270386 recalc. total energy: -355.270386 replica 2 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 27508538 moves confirmed later: 31404777 all moves confirmed: 58913315 percent of confirmed moves: 7.364164 current total energy: -349.854770 recalc. total energy: -349.854770 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 31183367 moves confirmed later: 36424638 all moves confirmed: 67608005 percent of confirmed moves: 8.451001 current total energy: -239.506797 recalc. total energy: -239.506797 replica 5 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 45402985 moves confirmed later: 55061009 all moves confirmed: 100463994 percent of confirmed moves: 12.557999 current total energy: -247.917730 recalc. total energy: -247.917730 replica 8 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 34980562 moves confirmed later: 41494178 all moves confirmed: 76474740 percent of confirmed moves: 9.559342 current total energy: -161.709071 recalc. total energy: -161.709071 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 35402443 moves confirmed later: 41875125 all moves confirmed: 77277568 percent of confirmed moves: 9.659696 current total energy: -117.131890 recalc. total energy: -117.131890 out arg RESULTS//1/2026.5.6_25768-e76e5ace_01 Time of doing 8000000 iterations: 5720.574 seconds